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

• ChemBase编号: 661058
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CC1CC1
• InChI: InChI=1S/C22H26N4O4/c1-30-19(27)9-11-23-21(28)20-17-14-25(22(29)16-5-3-2-4-6-16)12-10-18(17)26(24-20)13-15-7-8-15/h2-6,15H,7-14H2,1H3,(H,23,28)
• InChIKey: ILLNOLMXJFUAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[5-benzoyl-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[5-benzoyl-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[5-benzoyl-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: 13.990653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2563928
• LogD (pH = 7.4): 1.2563936
• Log P: 1.2563937
• 摩尔折射率: 122.8415 cm^3
• 极化性: 41.93806 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: 1.56
• LOG S: -5.53
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7