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

• ChemBase编号: 362823
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C24H29N5O3/c1-32-22(30)8-10-25-24(31)23-19-15-28(11-9-21(19)29(27-23)13-16-6-7-16)14-17-12-26-20-5-3-2-4-18(17)20/h2-5,12,16,26H,6-11,13-15H2,1H3,(H,25,31)
• InChIKey: KWHHYSVCBPWNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.101176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.092787236
• LogD (pH = 7.4): 1.5832365
• Log P: 1.99856
• 摩尔折射率: 133.5989 cm^3
• 极化性: 47.539364 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -6.06
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 8