N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 518174
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCCC2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H25N5O2/c1-4-9-22-12(2)14(10-18-22)17(23)21(3)11-15-19-16(24-20-15)13-7-5-6-8-13/h10,13H,4-9,11H2,1-3H3
• InChIKey: OCMNTDGLCUZCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3445861
• LogD (pH = 7.4): 2.3446295
• Log P: 2.34463
• 摩尔折射率: 104.0368 cm^3
• 极化性: 34.017673 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: 1.52
• LOG S: -2.92
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6