methyl 4-[({2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}carbamoyl)amino]-3-methylbenzoate

• ChemBase编号: 464517
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1c(cc(C(=O)OC)cc1)C)CC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C17H23N5O3S/c1-5-22-12(3)20-21-17(22)26-9-8-18-16(24)19-14-7-6-13(10-11(14)2)15(23)25-4/h6-7,10H,5,8-9H2,1-4H3,(H2,18,19,24)
• InChIKey: PCTJUWHRMRYNKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8998995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0966623
• LogD (pH = 7.4): 2.0971076
• Log P: 2.0971148
• 摩尔折射率: 105.3423 cm^3
• 极化性: 38.387394 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.75
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8