N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 641318
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n[nH]cc1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1cc[nH]n1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H18N4O2/c1-12-5-3-6-13(2)16(12)24-18-14(7-4-9-19-18)11-20-17(23)15-8-10-21-22-15/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OMPDBPUUIUJRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3658664
• LogD (pH = 7.4): 3.361921
• Log P: 3.3659847
• 摩尔折射率: 92.4409 cm^3
• 极化性: 34.37711 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.61
• LOG S: -2.93
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5