N-butyl-3-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 647049
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-2-3-12-24(14-15-8-10-21-11-9-15)20(26)18-13-17(22-23-18)16-6-4-5-7-19(16)25/h4-11,13,25H,2-3,12,14H2,1H3,(H,22,23)
• InChIKey: AGRXCVAQHVIZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-5-(2-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-butyl-3-(2-hydroxyphenyl)-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.80169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9458098
• LogD (pH = 7.4): 3.0372891
• Log P: 3.0556335
• 摩尔折射率: 101.5691 cm^3
• 极化性: 39.437027 Å^3

Provided by Chembridge

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -0.8