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

• ChemBase编号: 324769
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(nnc1)CNC(=O)Nc1c(cc(C(=O)OC)cc1)C)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O3/c1-13-10-14(18(25)27-2)8-9-16(13)22-19(26)20-11-17-23-21-12-24(17)15-6-4-3-5-7-15/h8-10,12,15H,3-7,11H2,1-2H3,(H2,20,22,26)
• InChIKey: SINOSWMVXOTKPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3595378
• LogD (pH = 7.4): 2.3596468
• Log P: 2.3596497
• 摩尔折射率: 104.5824 cm^3
• 极化性: 38.3348 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.77
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6