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

• ChemBase编号: 619820
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1cc(nn1C)C(C)C)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-7-14-17-18-15(23-14)9-21(11(4)5)16(22)13-8-12(10(2)3)19-20(13)6/h8,10-11H,7,9H2,1-6H3
• InChIKey: NEPRXCZRPUMAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-methyl-N,3-bis(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,5-diisopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,3-diisopropyl-1-methyl-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): 1.3699819
• LogD (pH = 7.4): 1.3700536
• Log P: 1.3700546
• 摩尔折射率: 100.6038 cm^3
• 极化性: 32.901146 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: 0.56
• LOG S: -2.01
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6