3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)urea

• ChemBase编号: 427031
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(ccc(c1)C)OC)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-8-9-16(25-2)15(10-13)21-18(24)19-11-17-22-20-12-23(17)14-6-4-3-5-7-14/h8-10,12,14H,3-7,11H2,1-2H3,(H2,19,21,24)
• InChIKey: XRRBNBYSJCQNEH-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-(2-methoxy-5-methylphenyl)urea
• IUPAC传统名: 3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)urea
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-N'-(2-methoxy-5-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.968316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1983895
• LogD (pH = 7.4): 2.1984887
• Log P: 2.1985013
• 摩尔折射率: 99.0203 cm^3
• 极化性: 36.409348 Å^3
• 极化表面积: 81.07 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: 2.84
• LOG S: -4.13
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5