4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 665324
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCSc2[nH]nnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H18N6OS/c1-11-9-12(2)22(20-11)14-5-3-13(4-6-14)16(23)17-7-8-24-15-10-18-21-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,23)(H,18,19,21)
• InChIKey: VLXKHPZSSFJOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.5638895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6422054
• LogD (pH = 7.4): 1.4275922
• Log P: 1.6471639
• 摩尔折射率: 96.4848 cm^3
• 极化性: 36.035587 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6