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

• ChemBase编号: 498390
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)N(CCc2nc(on2)C(C)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-6-8-21-10-13(12(4)18-21)16(22)20(5)9-7-14-17-15(11(2)3)23-19-14/h10-11H,6-9H2,1-5H3
• InChIKey: JKTIBWPITPMXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,3-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): 2.209435
• LogD (pH = 7.4): 2.2095675
• Log P: 2.2095692
• 摩尔折射率: 100.7782 cm^3
• 极化性: 32.90099 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7