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

• ChemBase编号: 713560
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-4-12-25-16(3)18(14-24-25)20(26)23-13-17-9-7-11-22-21(17)27-19-10-6-5-8-15(19)2/h5-11,14H,4,12-13H2,1-3H3,(H,23,26)
• InChIKey: XQFFBWWKBSOITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.607141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.669171
• LogD (pH = 7.4): 3.669279
• Log P: 3.6692808
• 摩尔折射率: 117.41 cm^3
• 极化性: 39.811123 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.89
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5