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

• ChemBase编号: 616994
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: n1(C(C(=O)N(CC2(CO)CCOCC2)C)C)nc(cc1C)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C16H27N3O3/c1-12-9-13(2)19(17-12)14(3)15(21)18(4)10-16(11-20)5-7-22-8-6-16/h9,14,20H,5-8,10-11H2,1-4H3
• InChIKey: GCBDRCJJUOXHFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.064144
• LogD (pH = 7.4): -0.061818764
• Log P: -0.06178903
• 摩尔折射率: 96.363 cm^3
• 极化性: 32.735477 Å^3
• 极化表面积: 67.59 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: 0.22
• LOG S: -2.95
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5