3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(quinolin-3-yl)urea

• ChemBase编号: 702704
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc2c(nc1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(Nc1cnc2c(c1)cccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H22N6O/c26-19(23-15-10-14-6-4-5-9-17(14)20-11-15)21-12-18-24-22-13-25(18)16-7-2-1-3-8-16/h4-6,9-11,13,16H,1-3,7-8,12H2,(H2,21,23,26)
• InChIKey: LHXHHTFGRYUEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(quinolin-3-yl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(quinolin-3-yl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-quinolin-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.265308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9952575
• LogD (pH = 7.4): 2.000335
• Log P: 2.0004058
• 摩尔折射率: 101.4372 cm^3
• 极化性: 38.722332 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4