3-(4-methoxyphenyl)-N-(2-methylpropyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 450088
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2ccncc2)CC(C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C21H24N4O2/c1-15(2)13-25(14-16-8-10-22-11-9-16)21(26)20-12-19(23-24-20)17-4-6-18(27-3)7-5-17/h4-12,15H,13-14H2,1-3H3,(H,23,24)
• InChIKey: OFQSNXJQAKVOIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.425632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0122595
• LogD (pH = 7.4): 3.1163368
• Log P: 3.1219316
• 摩尔折射率: 105.922 cm^3
• 极化性: 41.34654 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.75
• LOG S: -2.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7