methyl 3-{[1-(cyclopropylmethyl)-5-[4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase ID: 342709
• Molecular Formular: C26H33N5O4
• Molecular Mass: 479.57132
• Monoisotopic Mass: 479.25325456
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2CCCC2)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)N1CCCC1)CC1CC1
• InChI: InChI=1S/C26H33N5O4/c1-35-23(32)10-12-27-25(33)24-21-17-30(15-11-22(21)31(28-24)16-18-4-5-18)26(34)19-6-8-20(9-7-19)29-13-2-3-14-29/h6-9,18H,2-5,10-17H2,1H3,(H,27,33)
• InChIKey: PLPIRQHFGQLDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(pyrrolidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-({1-(cyclopropylmethyl)-5-[4-(1-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7647034
• LogD (pH = 7.4): 1.7701648
• Log P: 1.770235
• Molar Refractivity: 144.8111 cm^3
• Polarizability: 49.70842 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -7.05
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 8