4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2,2-dimethyloxan-4-yl)-N-ethylbenzamide

• ChemBase编号: 735853
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C2CC(OCC2)(C)C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-6-24(20-11-12-27-22(4,5)14-20)21(26)19-9-7-18(8-10-19)15-25-17(3)13-16(2)23-25/h7-10,13,20H,6,11-12,14-15H2,1-5H3
• InChIKey: AJNLJHLNPMLVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2,2-dimethyloxan-4-yl)-N-ethylbenzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7668803
• LogD (pH = 7.4): 2.7696137
• Log P: 2.7696486
• 摩尔折射率: 120.4681 cm^3
• 极化性: 41.380405 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5