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

• ChemBase编号: 708959
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: n1(c(nc(n1)C1CC1)c1cc2nnn(c2cc1)C)c1ncccc1
• Canonical SMILES: Cn1nnc2c1ccc(c2)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C17H15N7/c1-23-14-8-7-12(10-13(14)20-22-23)17-19-16(11-5-6-11)21-24(17)15-4-2-3-9-18-15/h2-4,7-11H,5-6H2,1H3
• InChIKey: QCCAUOFVGCVELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1-methyl-1,2,3-benzotriazole
• 别名: 5-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1-methyl-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): 3.3175921
• LogD (pH = 7.4): 3.3176575
• Log P: 3.3176584
• 摩尔折射率: 112.0917 cm^3
• 极化性: 35.14929 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.26
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3