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

• ChemBase编号: 488431
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc(cc(c1)C)C)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1cc(C)cc(c1)C)CC1CC1
• InChI: InChI=1S/C26H34N4O4/c1-17-12-18(2)14-20(13-17)6-7-23(31)29-11-9-22-21(16-29)25(28-30(22)15-19-4-5-19)26(33)27-10-8-24(32)34-3/h12-14,19H,4-11,15-16H2,1-3H3,(H,27,33)
• InChIKey: UGIXCVRPMPJHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[3-(3,5-dimethylphenyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[3-(3,5-dimethylphenyl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-({1-(cyclopropylmethyl)-5-[3-(3,5-dimethylphenyl)propanoyl]-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: 13.990737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7079697
• LogD (pH = 7.4): 2.7079704
• Log P: 2.7079704
• 摩尔折射率: 141.5763 cm^3
• 极化性: 49.339 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -7.24
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9