3-cyclopropyl-1-phenyl-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 552794
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1n(c(nc1C1CC1)CCc1c(n(nc1C)C)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1CCc1nc(nn1c1ccccc1)C1CC1)C)C
• InChI: InChI=1S/C19H23N5/c1-13-17(14(2)23(3)21-13)11-12-18-20-19(15-9-10-15)22-24(18)16-7-5-4-6-8-16/h4-8,15H,9-12H2,1-3H3
• InChIKey: LZMHINUSXPIRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-phenyl-5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-phenyl-5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.683328
• LogD (pH = 7.4): 3.6862314
• Log P: 3.6862686
• 摩尔折射率: 108.0256 cm^3
• 极化性: 36.454758 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.06
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5