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

• ChemBase编号: 379236
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(OC)ccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)OC)CC1CC1
• InChI: InChI=1S/C23H28N4O5/c1-31-17-5-3-4-16(12-17)23(30)26-11-9-19-18(14-26)21(25-27(19)13-15-6-7-15)22(29)24-10-8-20(28)32-2/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,24,29)
• InChIKey: RYAUJFJPODQAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(3-methoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(3-methoxybenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(3-methoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0987216
• LogD (pH = 7.4): 1.0987222
• Log P: 1.0987223
• 摩尔折射率: 129.3047 cm^3
• 极化性: 44.48091 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 7