N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 491424
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H21N5O3/c1-24(9-8-16-21-18(27-23-16)12-6-7-12)19(25)15-11-20-22-17(15)13-4-3-5-14(10-13)26-2/h3-5,10-12H,6-9H2,1-2H3,(H,20,22)
• InChIKey: YRYGVAUOWRRKEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.641355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5077837
• LogD (pH = 7.4): 2.507563
• Log P: 2.5078104
• 摩尔折射率: 101.1233 cm^3
• 极化性: 38.401314 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7