3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 692054
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1c(n(nc1C1CC1)Cc1ccc(cc1)CC)c1cn(nc1)C
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1c1cnn(c1)C)C1CC1
• InChI: InChI=1S/C18H21N5/c1-3-13-4-6-14(7-5-13)11-23-18(16-10-19-22(2)12-16)20-17(21-23)15-8-9-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3
• InChIKey: VNDCUGIVMDQAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-[(4-ethylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(4-ethylbenzyl)-5-(1-methyl-1H-pyrazol-4-yl)-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): 3.940269
• LogD (pH = 7.4): 3.9403095
• Log P: 3.94031
• 摩尔折射率: 124.4189 cm^3
• 极化性: 34.77954 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: -3.96
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5