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

• ChemBase编号: 474583
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CC1OCCNC1)C
• Canonical SMILES: CN(C(=O)CC1OCCNC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)20-13(4)15(12(3)18-20)10-19(5)16(21)8-14-9-17-6-7-22-14/h11,14,17H,6-10H2,1-5H3
• InChIKey: ARSRFNRXKWUIIE-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-(morpholin-2-yl)acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(morpholin-2-yl)acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.50807
• LogD (pH = 7.4): -0.8174486
• Log P: 0.26044136
• 摩尔折射率: 98.2623 cm^3
• 极化性: 33.54026 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5