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

• ChemBase编号: 333635
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1n(c(nc1C1CC1)CCc1cnccc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCc1cccnc1)C1CC1
• InChI: InChI=1S/C18H19N5/c1-13-11-16(8-10-20-13)23-17(21-18(22-23)15-5-6-15)7-4-14-3-2-9-19-12-14/h2-3,8-12,15H,4-7H2,1H3
• InChIKey: XZICCYLNZDENMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9581237
• LogD (pH = 7.4): 1.9714351
• Log P: 2.7194827
• 摩尔折射率: 89.6587 cm^3
• 极化性: 34.328613 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: 2.24
• LOG S: -2.04
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5