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

• ChemBase编号: 848982
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H23N5O2/c1-10(2)12-9-13(21(4)18-12)16(22)20(3)8-7-14-17-15(23-19-14)11-5-6-11/h9-11H,5-8H2,1-4H3
• InChIKey: CKJJMBINMAUWSO-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]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9573263
• LogD (pH = 7.4): 1.9573997
• Log P: 1.9574007
• 摩尔折射率: 98.7823 cm^3
• 极化性: 32.186577 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.28
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6