2-[1-(2-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 773509
• 分子式: C19H21ClN6O2
• 平均质量: 400.86204
• 单一同位素质量: 400.14145162
• SMILES: n1(c(=O)n(nc1C)c1c(Cl)cccc1)CC(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Cn1c(C)nn(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN6O2/c1-13-22-26(17-6-4-3-5-16(17)20)19(28)24(13)12-18(27)25(15-7-8-15)11-14-9-21-23(2)10-14/h3-6,9-10,15H,7-8,11-12H2,1-2H3
• InChIKey: KGPNXXMDWKAXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.107845
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8857075
• LogD (pH = 7.4): 1.8857864
• Log P: 1.8857874
• 摩尔折射率: 115.9688 cm^3
• 极化性: 39.821777 Å^3
• 极化表面积: 74.04 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: 0
• Log P: 1.35
• LOG S: -3.27
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 6