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

• ChemBase编号: 587797
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)c1c2c(cncc2)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H17FN4O/c1-26(21(27)19-4-2-3-15-11-23-10-9-18(15)19)13-16-12-24-25-20(16)14-5-7-17(22)8-6-14/h2-12H,13H2,1H3,(H,24,25)
• InChIKey: UFLRBXDGQDZPHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.587648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.766423
• LogD (pH = 7.4): 2.7814052
• Log P: 2.7816281
• 摩尔折射率: 102.7532 cm^3
• 极化性: 40.45496 Å^3
• 极化表面积: 61.88 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: 2.85
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4