3-(4-hydroxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 582013
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC(CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)10-24(12-14-9-20-23(3)11-14)19(26)18-8-17(21-22-18)15-4-6-16(25)7-5-15/h4-9,11,13,25H,10,12H2,1-3H3,(H,21,22)
• InChIKey: YIDPCIIPLUCJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6213686
• LogD (pH = 7.4): 2.6137004
• Log P: 2.62157
• 摩尔折射率: 112.5 cm^3
• 极化性: 38.891293 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 2.6
• LOG S: -3.42
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6