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

• ChemBase编号: 592933
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H22N6O/c1-4-17-13(2)22-24(14(17)3)10-9-19-18(25)15-5-7-16(8-6-15)23-11-20-21-12-23/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,25)
• InChIKey: MYCQKJWEBOUKPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.419947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3661078
• LogD (pH = 7.4): 1.3687438
• Log P: 1.3687775
• 摩尔折射率: 120.5735 cm^3
• 极化性: 36.580162 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6