N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 437437
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H16N4O/c1-22(13-15-6-4-5-14-11-20-9-8-16(14)15)19(24)17-12-21-23-10-3-2-7-18(17)23/h2-12H,13H2,1H3
• InChIKey: BHVJDOAQSJZXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methylpyrazolo[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): 2.1878836
• LogD (pH = 7.4): 2.2958338
• Log P: 2.297453
• 摩尔折射率: 103.7556 cm^3
• 极化性: 36.70911 Å^3
• 极化表面积: 50.5 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: 1.41
• LOG S: -3.82
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3