N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 787071
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C20H22N4O/c1-22-13-16-8-4-3-7-15(16)11-17(22)14-23(2)20(25)18-12-21-24-10-6-5-9-19(18)24/h3-10,12,17H,11,13-14H2,1-2H3
• InChIKey: UXRLLQGERKGTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46095735
• LogD (pH = 7.4): 2.1667836
• Log P: 2.6439486
• 摩尔折射率: 110.4612 cm^3
• 极化性: 38.238434 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.17
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3