2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 367203
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C17H18ClN5O/c1-13-16(18)11-22(20-13)12-17(24)21(2)9-14-8-19-23(10-14)15-6-4-3-5-7-15/h3-8,10-11H,9,12H2,1-2H3
• InChIKey: CATHOJKIIDNOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0650342
• LogD (pH = 7.4): 2.065203
• Log P: 2.065205
• 摩尔折射率: 105.0322 cm^3
• 极化性: 36.04366 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.86
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5