N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 589079
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nnc1C)SCCNC(=O)c1ccc(c2n[nH]cc2)cc1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc(cc2)c2n[nH]cc2)nnc1C
• InChI: InChI=1S/C17H20N6OS/c1-3-23-12(2)20-22-17(23)25-11-10-18-16(24)14-6-4-13(5-7-14)15-8-9-19-21-15/h4-9H,3,10-11H2,1-2H3,(H,18,24)(H,19,21)
• InChIKey: ZUBRYWJITCPJFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.86335
• LogD (pH = 7.4): 1.8639439
• Log P: 1.8639516
• 摩尔折射率: 102.2661 cm^3
• 极化性: 38.563057 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.05
• LOG S: -3.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7