1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 419722
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1ccnn1C
• InChI: InChI=1S/C18H18N4O2/c1-13-6-3-4-8-16(13)24-18-14(7-5-10-19-18)12-20-17(23)15-9-11-21-22(15)2/h3-11H,12H2,1-2H3,(H,20,23)
• InChIKey: CFTKALHWNPRVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.282799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5103097
• LogD (pH = 7.4): 2.510389
• Log P: 2.51039
• 摩尔折射率: 102.8652 cm^3
• 极化性: 34.370075 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.7
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5