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

• ChemBase编号: 837202
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C18H19N5O3/c1-23(9-8-16-19-17(26-22-16)12-2-3-12)18(25)15-10-14(20-21-15)11-4-6-13(24)7-5-11/h4-7,10,12,24H,2-3,8-9H2,1H3,(H,20,21)
• InChIKey: UPRJNIBQDVSDPW-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-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(4-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.137248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.299951
• LogD (pH = 7.4): 2.2922897
• Log P: 2.3000715
• 摩尔折射率: 96.5185 cm^3
• 极化性: 36.491547 Å^3
• 极化表面积: 108.14 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: -0.7
• LOG S: -1.91
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6