2-[5-(dimethylamino)-1H-1,2,4-triazol-3-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 622303
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(n[nH]c1N(C)C)c1c(C(=O)N(C(C)C)C(C)C)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1n[nH]c(n1)N(C)C)C(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)22(12(3)4)16(23)14-10-8-7-9-13(14)15-18-17(20-19-15)21(5)6/h7-12H,1-6H3,(H,18,19,20)
• InChIKey: AJTGRLNGAVJSEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(dimethylamino)-1H-1,2,4-triazol-3-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[5-(dimethylamino)-1H-1,2,4-triazol-3-yl]-N,N-diisopropylbenzamide
• 别名: 2-[5-(dimethylamino)-1H-1,2,4-triazol-3-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 9.146217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6523204
• LogD (pH = 7.4): 3.6450307
• Log P: 3.6525347
• 摩尔折射率: 105.4391 cm^3
• 极化性: 35.227535 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5