N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,2-trimethyloxane-4-carboxamide

• ChemBase编号: 736960
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)C1CC(OCC1)(C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H24FN3O2/c1-19(2)10-14(8-9-25-19)18(24)23(3)12-15-11-21-22-17(15)13-4-6-16(20)7-5-13/h4-7,11,14H,8-10,12H2,1-3H3,(H,21,22)
• InChIKey: MTTCQCYUYCOJTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,2-trimethyloxane-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,2-trimethyloxane-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,2-trimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.739534
• LogD (pH = 7.4): 2.7396545
• Log P: 2.739656
• 摩尔折射率: 95.3476 cm^3
• 极化性: 37.31653 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4