N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 613248
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C20H22N4O/c1-22-13-16-7-4-3-6-15(16)12-18(22)14-23(2)20(25)19-9-5-8-17-10-11-21-24(17)19/h3-11,18H,12-14H2,1-2H3
• InChIKey: JJAWYGSBIKTNKF-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-7-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44224674
• LogD (pH = 7.4): 2.1287696
• Log P: 2.5639498
• 摩尔折射率: 110.3387 cm^3
• 极化性: 38.23699 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