3-cyclopropaneamido-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 512643
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c([nH]nc1)SCCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H19N5O2S/c1-10-2-3-12(8-13(10)20-15(23)11-4-5-11)14(22)17-6-7-24-16-18-9-19-21-16/h2-3,8-9,11H,4-7H2,1H3,(H,17,22)(H,20,23)(H,18,19,21)
• InChIKey: QBFYMGCABOAJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.4075117
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0454342
• LogD (pH = 7.4): 1.7636789
• Log P: 2.050657
• 摩尔折射率: 96.7224 cm^3
• 极化性: 35.074173 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.59
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7