5-(4-cyclohexylphenyl)-N-cyclopropyl-1,2,4-triazin-3-amine

• ChemBase编号: 595407
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)NC1CC1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NC1CC1
• InChI: InChI=1S/C18H22N4/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)17-12-19-22-18(21-17)20-16-10-11-16/h6-9,12-13,16H,1-5,10-11H2,(H,20,21,22)
• InChIKey: VLRGGDUPIYYAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-cyclopropyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-cyclopropyl-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-cyclopropyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.492887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.835019
• LogD (pH = 7.4): 3.835157
• Log P: 3.835159
• 摩尔折射率: 90.8924 cm^3
• 极化性: 34.817226 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.46
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4