1-{3-cyclopropyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline

• ChemBase编号: 345845
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1(nc(nc1CCc1cnccc1)C1CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: c1ccc(cn1)CCc1nc(nn1c1nccc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H19N5/c1-2-6-18-16(5-1)11-13-23-21(18)26-19(24-20(25-26)17-8-9-17)10-7-15-4-3-12-22-14-15/h1-6,11-14,17H,7-10H2
• InChIKey: ZSUIBEXGXQKBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}isoquinoline
• IUPAC传统名: 1-{3-cyclopropyl-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-1-yl}isoquinoline
• 别名: 1-[3-cyclopropyl-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-1-yl]isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8775918
• LogD (pH = 7.4): 4.1408906
• Log P: 4.146
• 摩尔折射率: 101.8309 cm^3
• 极化性: 39.429123 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.88
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5