1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 342389
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(N(CCC2)C)cc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)CC1CC1
• InChI: InChI=1S/C24H33N5O/c1-3-25-24(30)23-20-16-28(12-10-22(20)29(26-23)15-17-6-7-17)14-18-8-9-21-19(13-18)5-4-11-27(21)2/h8-9,13,17H,3-7,10-12,14-16H2,1-2H3,(H,25,30)
• InChIKey: UOUWCBBXUPMYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-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): 1.1619875
• LogD (pH = 7.4): 2.7313027
• Log P: 2.9882169
• 摩尔折射率: 134.0471 cm^3
• 极化性: 45.588562 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.86
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5