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

• ChemBase编号: 383097
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: C(=O)(Nc1cc(C(=O)N(CC)CC)ccc1Cl)C(Cn1ncnc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)C(Cn1ncnc1)C)Cl)CC
• InChI: InChI=1S/C17H22ClN5O2/c1-4-22(5-2)17(25)13-6-7-14(18)15(8-13)21-16(24)12(3)9-23-11-19-10-20-23/h6-8,10-12H,4-5,9H2,1-3H3,(H,21,24)
• InChIKey: VNGOCRTXRDFFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.393248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0222816
• LogD (pH = 7.4): 2.0225163
• Log P: 2.0225234
• 摩尔折射率: 110.9451 cm^3
• 极化性: 36.551327 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7