methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

• ChemBase ID: 470615
• Molecular Formular: C23H27N5O3S
• Molecular Mass: 453.55718
• Monoisotopic Mass: 453.18346075
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1
• InChI: InChI=1S/C23H27N5O3S/c1-31-21(29)8-10-24-23(30)22-16-13-27(11-9-18(16)28(26-22)12-15-6-7-15)14-20-25-17-4-2-3-5-19(17)32-20/h2-5,15H,6-14H2,1H3,(H,24,30)
• InChIKey: VIGHXHHKFWSMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• Synonyms: methyl N-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3728545
• LogD (pH = 7.4): 2.0892274
• Log P: 2.1131904
• Molar Refractivity: 132.9101 cm^3
• Polarizability: 47.65453 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.67
• LOG S: -5.42
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8