4-chloro-N,N-diethyl-3-[2-(1H-1,2,4-triazol-1-yl)propanamido]benzamide

• ChemBase编号: 411911
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: C(=O)(C(n1ncnc1)C)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C(n1ncnc1)C)Cl)CC
• InChI: InChI=1S/C16H20ClN5O2/c1-4-21(5-2)16(24)12-6-7-13(17)14(8-12)20-15(23)11(3)22-10-18-9-19-22/h6-11H,4-5H2,1-3H3,(H,20,23)
• InChIKey: QFGVMSZIAHHGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-[2-(1H-1,2,4-triazol-1-yl)propanamido]benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-[2-(1,2,4-triazol-1-yl)propanamido]benzamide
• 别名: 4-chloro-N,N-diethyl-3-{[2-(1H-1,2,4-triazol-1-yl)propanoyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 11.8017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8110969
• LogD (pH = 7.4): 1.8112699
• Log P: 1.8112887
• 摩尔折射率: 106.1651 cm^3
• 极化性: 34.720055 Å^3
• 极化表面积: 80.12 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: 0.98
• LOG S: -2.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6