3-(3-methoxyphenyl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 487390
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H17N5O3/c1-27-15-6-2-4-13(8-15)19-17(12-23-24-19)20(26)22-11-16-9-18(25-28-16)14-5-3-7-21-10-14/h2-10,12H,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: COTQJGCDRQHMGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.723055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.03551
• LogD (pH = 7.4): 2.049324
• Log P: 2.0515735
• 摩尔折射率: 103.4873 cm^3
• 极化性: 40.91493 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6