1-(cyclopropylmethyl)-N-ethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 411013
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C23H27N5O/c1-2-24-23(29)22-19-15-27(12-10-21(19)28(26-22)13-16-7-8-16)14-17-9-11-25-20-6-4-3-5-18(17)20/h3-6,9,11,16H,2,7-8,10,12-15H2,1H3,(H,24,29)
• InChIKey: ABRDWUQXHNMNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5660839
• LogD (pH = 7.4): 2.2024426
• Log P: 2.5533705
• 摩尔折射率: 125.6292 cm^3
• 极化性: 44.514973 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.96
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5