N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 643394
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C17H19N5O3/c1-11-6-16(21(2)20-11)19-17(24)10-22-9-13(8-18-22)12-4-5-14(23)15(7-12)25-3/h4-9,23H,10H2,1-3H3,(H,19,24)
• InChIKey: ZOISUNXFIFLDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[4-(4-hydroxy-3-methoxyphenyl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.637103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1471512
• LogD (pH = 7.4): 1.1454009
• Log P: 1.147901
• 摩尔折射率: 115.6518 cm^3
• 极化性: 36.0189 Å^3
• 极化表面积: 94.2 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 5