2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 587207
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1n(cnn1)C(C)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)25-13-21-22-19(25)12-24(5)20(27)11-18-15(3)23-26(16(18)4)17-9-7-6-8-10-17/h6-10,13-14H,11-12H2,1-5H3
• InChIKey: ZETHWZQGJKGUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3829165
• LogD (pH = 7.4): 1.3839178
• Log P: 1.3839306
• 摩尔折射率: 108.2588 cm^3
• 极化性: 40.47121 Å^3
• 极化表面积: 68.84 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: 2.07
• LOG S: -3.64
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6