5-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-2-fluorobenzamide

• ChemBase编号: 682113
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc(C(=O)N)c(cc1)F)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(=O)N)F)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H21FN6O2/c18-14-7-6-11(8-13(14)16(19)25)22-17(26)20-9-15-23-21-10-24(15)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H2,19,25)(H2,20,22,26)
• InChIKey: CVYUBNGPABKJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-2-fluorobenzamide
• IUPAC传统名: 5-({[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)-2-fluorobenzamide
• 别名: 5-[({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.440404
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.83598167
• LogD (pH = 7.4): 0.8360949
• Log P: 0.8360934
• 摩尔折射率: 96.8107 cm^3
• 极化性: 34.72973 Å^3
• 极化表面积: 114.93 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: 3
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5