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

• ChemBase编号: 424261
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(ccc1)cccc3)C2)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1cccc2)CC1CC1
• InChI: InChI=1S/C26H28N4O4/c1-34-23(31)11-13-27-25(32)24-21-16-29(14-12-22(21)30(28-24)15-17-9-10-17)26(33)20-8-4-6-18-5-2-3-7-19(18)20/h2-8,17H,9-16H2,1H3,(H,27,32)
• InChIKey: DEVSNZAMYXKTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-(naphthalene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-(naphthalene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-{[1-(cyclopropylmethyl)-5-(1-naphthoyl)-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): 2.2458696
• LogD (pH = 7.4): 2.2458704
• Log P: 2.2458704
• 摩尔折射率: 139.2917 cm^3
• 极化性: 49.392212 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: 2.73
• LOG S: -6.77
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7