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

• ChemBase编号: 818611
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: n1(nc(nc1CCn1nnc2c1cccc2)C1CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1CCn1nnc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H17N7/c1-2-6-15-14(5-1)21-23-24(15)12-10-17-20-18(13-8-9-13)22-25(17)16-7-3-4-11-19-16/h1-7,11,13H,8-10,12H2
• InChIKey: LRYIZAXTAGKXGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3491886
• LogD (pH = 7.4): 3.3493211
• Log P: 3.3493228
• 摩尔折射率: 105.6291 cm^3
• 极化性: 36.22946 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.16
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5