1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 845628
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(C(=O)NC(c2c(C)cccc2)c2ccncc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C18H18N4O/c1-13-5-3-4-6-16(13)17(14-7-9-19-10-8-14)21-18(23)15-11-20-22(2)12-15/h3-12,17H,1-2H3,(H,21,23)
• InChIKey: LETUEWDZBFQWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-methyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.445885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1735914
• LogD (pH = 7.4): 2.2783215
• Log P: 2.2798846
• 摩尔折射率: 100.7162 cm^3
• 极化性: 33.621826 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.32
• LOG S: -2.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4