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

• ChemBase编号: 342709
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(N2CCCC2)cc1)CC1CC1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(cc1)N1CCCC1)CC1CC1
• InChI: InChI=1S/C26H33N5O4/c1-35-23(32)10-12-27-25(33)24-21-17-30(15-11-22(21)31(28-24)16-18-4-5-18)26(34)19-6-8-20(9-7-19)29-13-2-3-14-29/h6-9,18H,2-5,10-17H2,1H3,(H,27,33)
• InChIKey: PLPIRQHFGQLDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• IUPAC传统名: methyl 3-{[1-(cyclopropylmethyl)-5-[4-(pyrrolidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
• 别名: methyl N-({1-(cyclopropylmethyl)-5-[4-(1-pyrrolidinyl)benzoyl]-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): 1.7647034
• LogD (pH = 7.4): 1.7701648
• Log P: 1.770235
• 摩尔折射率: 144.8111 cm^3
• 极化性: 49.70842 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -7.05
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8