N-(2-methyl-2H-1,2,3-triazol-4-yl)-4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)benzamide

• ChemBase编号: 564781
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(NC(=O)c2ccc(CN(C(CC(=O)NC)C)C)cc2)cnn1C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)C(=O)Nc1cnn(n1)C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-12(9-16(24)18-2)22(3)11-13-5-7-14(8-6-13)17(25)20-15-10-19-23(4)21-15/h5-8,10,12H,9,11H2,1-4H3,(H,18,24)(H,20,21,25)
• InChIKey: KIBBCKDGRQDRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)benzamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)benzamide
• 别名: 4-({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}methyl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.647138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2363129
• LogD (pH = 7.4): -0.5922032
• Log P: 0.9014494
• 摩尔折射率: 110.2014 cm^3
• 极化性: 36.261055 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.11
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7