N-[(4-hydroxyphenyl)methyl]-1-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 733225
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2ccc(cc2)O)cn(nc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1cnn(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-15(2)24-14-18(11-22-24)20(26)23(13-17-4-3-9-21-10-17)12-16-5-7-19(25)8-6-16/h3-11,14-15,25H,12-13H2,1-2H3
• InChIKey: GQGUVPBBKOACAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-1-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-1-isopropyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(4-hydroxybenzyl)-1-isopropyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.327882
• LogD (pH = 7.4): 2.3956757
• Log P: 2.4001899
• 摩尔折射率: 112.0498 cm^3
• 极化性: 37.989033 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.96
• LOG S: -0.7
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6