(2R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolane-2-carboxamide

• ChemBase编号: 576700
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)[C@@H]1OCCC1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)[C@H]1CCCO1)C
• InChI: InChI=1S/C16H18FN3O2/c1-20(16(21)14-3-2-8-22-14)10-12-9-18-19-15(12)11-4-6-13(17)7-5-11/h4-7,9,14H,2-3,8,10H2,1H3,(H,18,19)/t14-/m1/s1
• InChIKey: HHVMDSASQMOIHL-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolane-2-carboxamide
• IUPAC传统名: (2R)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyloxolane-2-carboxamide
• 别名: (2R)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5991793
• LogD (pH = 7.4): 1.5992528
• Log P: 1.5992815
• 摩尔折射率: 81.5291 cm^3
• 极化性: 31.793747 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: 1.77
• LOG S: -2.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4