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

• ChemBase编号: 499002
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)8-16-22-19(27-24-16)12(3)21-18(25)15-10-20-23-17(15)13-6-5-7-14(9-13)26-4/h5-7,9-12H,8H2,1-4H3,(H,20,23)(H,21,25)
• InChIKey: DWCPMCXMCSPOIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2678306
• LogD (pH = 7.4): 3.2657144
• Log P: 3.2678816
• 摩尔折射率: 102.3984 cm^3
• 极化性: 39.122612 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7