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

• ChemBase编号: 317410
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc(c2cnccc2)ccc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccnc1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H24N6O/c28-21(23-14-20-26-24-15-27(20)19-9-2-1-3-10-19)25-18-8-4-6-16(12-18)17-7-5-11-22-13-17/h4-8,11-13,15,19H,1-3,9-10,14H2,(H2,23,25,28)
• InChIKey: CDMPUUQXTWYMTE-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-[3-(pyridin-3-yl)phenyl]urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-[3-(pyridin-3-yl)phenyl]urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(3-pyridin-3-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.3758745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2136617
• LogD (pH = 7.4): 2.271501
• Log P: 2.272304
• 摩尔折射率: 110.4952 cm^3
• 极化性: 42.15941 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5