N-[(4-hydroxyphenyl)methyl]-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 420314
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)Cc2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-2-3-17-12-19(23-22-17)20(26)24(14-16-8-10-21-11-9-16)13-15-4-6-18(25)7-5-15/h4-12,25H,2-3,13-14H2,1H3,(H,22,23)
• InChIKey: VITGSZHEPPYHJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.302153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5898216
• LogD (pH = 7.4): 2.6926305
• Log P: 2.6996064
• 摩尔折射率: 101.3633 cm^3
• 极化性: 37.990864 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -0.84
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7