4-chloro-N,N-diethyl-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide

• ChemBase编号: 461926
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)Cc1n[nH]c(=O)[nH]1)Cl)CC
• InChI: InChI=1S/C15H18ClN5O3/c1-3-21(4-2)14(23)9-5-6-10(16)11(7-9)17-13(22)8-12-18-15(24)20-19-12/h5-7H,3-4,8H2,1-2H3,(H,17,22)(H2,18,19,20,24)
• InChIKey: HPVPBOYEIWXLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-diethyl-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamido]benzamide
• IUPAC传统名: 4-chloro-N,N-diethyl-3-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamido]benzamide
• 别名: 4-chloro-N,N-diethyl-3-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 8.2309065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3815793
• LogD (pH = 7.4): 1.3273258
• Log P: 1.3823249
• 摩尔折射率: 90.9608 cm^3
• 极化性: 33.4564 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6