methyl 3-[1-(2-phenylethyl)-3-[(pyridin-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase ID: 368224
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N5O3/c1-33-23(31)12-15-29-14-11-22-21(18-29)24(25(32)27-17-20-9-5-6-13-26-20)28-30(22)16-10-19-7-3-2-4-8-19/h2-9,13H,10-12,14-18H2,1H3,(H,27,32)
• InChIKey: ALSNGXBGVYJMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(2-phenylethyl)-3-[(pyridin-2-ylmethyl)carbamoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC Traditional name: methyl 3-[1-(2-phenylethyl)-3-[(pyridin-2-ylmethyl)carbamoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• Synonyms: methyl 3-(1-(2-phenylethyl)-3-{[(2-pyridinylmethyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45257753
• LogD (pH = 7.4): 1.8455063
• Log P: 1.9961545
• Molar Refractivity: 137.2589 cm^3
• Polarizability: 48.009914 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.11
• LOG S: -5.78
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9