2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(trimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 724883
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(nn(c2C)C)C)n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc2c(c1)CCC2)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22N6O/c1-11-18(12(2)24(3)22-11)19-21-17(10-16(20)26)23-25(19)15-8-7-13-5-4-6-14(13)9-15/h7-9H,4-6,10H2,1-3H3,(H2,20,26)
• InChIKey: DXSLMPLLWBYXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(trimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(trimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.897952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5772746
• LogD (pH = 7.4): 2.5780096
• Log P: 2.578019
• 摩尔折射率: 123.0119 cm^3
• 极化性: 38.41952 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.42
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4