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

• ChemBase编号: 478007
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1(nc(nc1CCn1c(ncc1)CC)C(C)C)c1c(cncc1)C
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C18H24N6/c1-5-16-20-9-11-23(16)10-7-17-21-18(13(2)3)22-24(17)15-6-8-19-12-14(15)4/h6,8-9,11-13H,5,7,10H2,1-4H3
• InChIKey: XIFWOFZEGDTZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{5-[2-(2-ethylimidazol-1-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2338712
• LogD (pH = 7.4): 2.6269436
• Log P: 3.3080442
• 摩尔折射率: 95.862 cm^3
• 极化性: 36.367855 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.71
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6