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

• ChemBase编号: 352728
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(ccc1)C)C)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1C)C)CC1CC1
• InChI: InChI=1S/C24H30N4O4/c1-15-5-4-6-18(16(15)2)24(31)27-12-10-20-19(14-27)22(26-28(20)13-17-7-8-17)23(30)25-11-9-21(29)32-3/h4-6,17H,7-14H2,1-3H3,(H,25,30)
• InChIKey: LTYBVBOHKDUQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dimethylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(2,3-dimethylbenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(2,3-dimethylbenzoyl)-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: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2832355
• LogD (pH = 7.4): 2.2832363
• Log P: 2.2832365
• 摩尔折射率: 132.9239 cm^3
• 极化性: 45.456825 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.46
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7