3-(4-hydroxyphenyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 837293
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)17(11-24-9-8-20-12-24)21-18(26)16-10-15(22-23-16)13-4-6-14(25)7-5-13/h4-10,12,17,25H,11H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: MHOVTNLHPPZIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.148676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.05869
• LogD (pH = 7.4): 2.515566
• Log P: 2.5902557
• 摩尔折射率: 100.0961 cm^3
• 极化性: 38.981358 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 1.02
• LOG S: -2.07
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6