5-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 617636
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(n[nH]c(c1)C)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C18H18N4O/c1-12-3-5-14(6-4-12)17(15-7-9-19-10-8-15)20-18(23)16-11-13(2)21-22-16/h3-11,17H,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XJORMRJDYBHJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.967719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6353219
• LogD (pH = 7.4): 2.7389169
• Log P: 2.74162
• 摩尔折射率: 90.2779 cm^3
• 极化性: 33.62748 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -5.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4