1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 609928
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C18H18N4O2/c1-13-6-3-4-8-16(13)24-18-14(7-5-9-19-18)10-20-17(23)15-11-21-22(2)12-15/h3-9,11-12H,10H2,1-2H3,(H,20,23)
• InChIKey: MFOBQSJCBYPZOB-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-4-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2677765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5903099
• LogD (pH = 7.4): 2.5903876
• Log P: 2.590389
• 摩尔折射率: 102.9877 cm^3
• 极化性: 34.368496 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.21
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5