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

• ChemBase编号: 418592
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C(OC(C)C)C)C
• Canonical SMILES: CC(OC(C(=O)N(Cc1c(C)nn(c1C)C(C)C)C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-10(2)19-13(6)15(12(5)17-19)9-18(8)16(20)14(7)21-11(3)4/h10-11,14H,9H2,1-8H3
• InChIKey: MCVXIHKWQCUOCI-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}-N-methyl-2-(propan-2-yloxy)propanamide
• IUPAC传统名: 2-isopropoxy-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 2-isopropoxy-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8399225
• LogD (pH = 7.4): 1.8417143
• Log P: 1.8417372
• 摩尔折射率: 96.7986 cm^3
• 极化性: 32.735794 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6