3-methyl-4-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 703679
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1c(cc(C(=O)NC(C)C)cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)NC(c1n[nH]c(n1)C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-9(2)18-16(24)13-6-7-14(10(3)8-13)21-17(25)19-11(4)15-20-12(5)22-23-15/h6-9,11H,1-5H3,(H,18,24)(H2,19,21,25)(H,20,22,23)
• InChIKey: CMNZKPMWALFELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-3-methyl-4-({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-isopropyl-3-methyl-4-[({[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.026847
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.13443
• LogD (pH = 7.4): 2.124993
• Log P: 2.1348443
• 摩尔折射率: 98.5975 cm^3
• 极化性: 35.62339 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 1.32
• LOG S: -2.84
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5