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

• ChemBase编号: 460491
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C19H22N4O3/c1-12(2)7-14-9-16(26-23-14)10-20-19(24)17-11-21-22-18(17)13-5-4-6-15(8-13)25-3/h4-6,8-9,11-12H,7,10H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: IOXQWCUZFAGNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.723057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7996116
• LogD (pH = 7.4): 2.7976198
• Log P: 2.799664
• 摩尔折射率: 99.248 cm^3
• 极化性: 38.144547 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.57
• LOG S: -3.98
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7