N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 630381
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1nnc(o1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C)C
• InChI: InChI=1S/C16H26N6O2/c1-10(2)22-12(4)13(11(3)19-22)8-21(7)16(23)15-18-17-14(24-15)9-20(5)6/h10H,8-9H2,1-7H3
• InChIKey: ODAWYVFJRSXXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-[(dimethylamino)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84030944
• LogD (pH = 7.4): -0.12252518
• Log P: -0.09856628
• 摩尔折射率: 105.6269 cm^3
• 极化性: 34.43264 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 0.68
• LOG S: -2.22
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6