4-[1-cyclohexyl-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 533583
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: n1n(c(nc1c1ccncc1)Cc1cnccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1Cc1cccnc1)c1ccncc1
• InChI: InChI=1S/C19H21N5/c1-2-6-17(7-3-1)24-18(13-15-5-4-10-21-14-15)22-19(23-24)16-8-11-20-12-9-16/h4-5,8-12,14,17H,1-3,6-7,13H2
• InChIKey: GIBIDBXGOBBBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-cyclohexyl-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 3-[(1-cyclohexyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyridine

理论计算性质

Provided by Chembridge

• LOG S: -2.72
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.92

JChem

• 摩尔折射率: 115.4096 cm^3
• 极化性: 36.336613 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1108084
• LogD (pH = 7.4): 3.2690282
• Log P: 3.2715836