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

• ChemBase编号: 768396
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1c(n[nH]c1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10(2)16-21-18(26-23-16)11(3)20-17(24)14-9-19-22-15(14)12-6-5-7-13(8-12)25-4/h5-11H,1-4H3,(H,19,22)(H,20,24)
• InChIKey: AZFUBPOTILRANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[1-(3-isopropyl-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): 3.076322
• LogD (pH = 7.4): 3.0742059
• Log P: 3.0763733
• 摩尔折射率: 97.8233 cm^3
• 极化性: 37.28489 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: 1.67
• LOG S: -3.22
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6