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

• ChemBase编号: 779185
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CC2(CO)CCOCC2)C)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-15-12-16(2)23(21-15)18-6-4-17(5-7-18)19(25)22(3)13-20(14-24)8-10-26-11-9-20/h4-7,12,24H,8-11,13-14H2,1-3H3
• InChIKey: QRKOAZBLGYDTLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.20569
• LogD (pH = 7.4): 1.2069882
• Log P: 1.2070048
• 摩尔折射率: 102.499 cm^3
• 极化性: 39.077377 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: 0.86
• LOG S: -2.54
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5