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

• ChemBase编号: 785188
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(Cc2ncccc2)CC(C)C)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: CC(CN(C(=O)c1c[nH]nc1c1cccc(c1)C)Cc1ccccn1)C
• InChI: InChI=1S/C21H24N4O/c1-15(2)13-25(14-18-9-4-5-10-22-18)21(26)19-12-23-24-20(19)17-8-6-7-16(3)11-17/h4-12,15H,13-14H2,1-3H3,(H,23,24)
• InChIKey: LIPLCBWZQDDQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.775515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9367924
• LogD (pH = 7.4): 3.9540858
• Log P: 3.954495
• 摩尔折射率: 104.1003 cm^3
• 极化性: 40.61649 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.76
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6