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

• ChemBase编号: 416487
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(c(c1C)CC(=O)NCC1(N(C)C)CCOCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-19(17(2)25(23-16)18-8-6-5-7-9-18)14-20(26)22-15-21(24(3)4)10-12-27-13-11-21/h5-9H,10-15H2,1-4H3,(H,22,26)
• InChIKey: WOABBCWQLPRQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{[4-(dimethylamino)oxan-4-yl]methyl}acetamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.745061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9036762
• LogD (pH = 7.4): -0.3621757
• Log P: 1.3480769
• 摩尔折射率: 108.5716 cm^3
• 极化性: 42.042683 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6