N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 604410
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CCCn1cncn1
• InChI: InChI=1S/C17H19N5O/c1-21(17(23)6-3-9-22-13-19-12-20-22)11-15-5-2-4-14-10-18-8-7-16(14)15/h2,4-5,7-8,10,12-13H,3,6,9,11H2,1H3
• InChIKey: NYARHTCKWUWEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74510217
• LogD (pH = 7.4): 0.8533081
• Log P: 0.85493046
• 摩尔折射率: 100.196 cm^3
• 极化性: 34.71252 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.22
• LOG S: -2.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6