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

• ChemBase编号: 363151
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C25H31N5O3/c1-16-19(18-5-3-4-6-21(18)27-16)14-29-12-10-22-20(15-29)24(28-30(22)13-17-7-8-17)25(32)26-11-9-23(31)33-2/h3-6,17,27H,7-15H2,1-2H3,(H,26,32)
• InChIKey: VOODHGFCXSEFHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-({1-(cyclopropylmethyl)-5-[(2-methyl-1H-indol-3-yl)methyl]-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: 14.103423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10732657
• LogD (pH = 7.4): 1.6299185
• Log P: 2.1981213
• 摩尔折射率: 138.7486 cm^3
• 极化性: 49.301285 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: 2.95
• LOG S: -6.34
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 8