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

• ChemBase编号: 487830
• 分子式: C25H29ClN4O4
• 平均质量: 484.97516
• 单一同位素质量: 484.18773311
• SMILES: c12c(nn(c1CCN(C(=O)C1(CC1)c1ccc(cc1)Cl)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1(CC1)c1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C25H29ClN4O4/c1-34-21(31)8-12-27-23(32)22-19-15-29(13-9-20(19)30(28-22)14-16-2-3-16)24(33)25(10-11-25)17-4-6-18(26)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,27,32)
• InChIKey: KMGDYIIEPMNSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({5-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}formamido)propanoate
• 别名: methyl N-{[5-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1-(cyclopropylmethyl)-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: 13.990733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4758778
• LogD (pH = 7.4): 2.4758782
• Log P: 2.4758785
• 摩尔折射率: 138.971 cm^3
• 极化性: 48.836426 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 3.91
• LOG S: -6.23
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8