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

• ChemBase编号: 565459
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O/c21-17-7-5-13(6-8-17)19-16(10-23-24-19)12-25-11-15-4-2-1-3-14(15)9-18(25)20(22)26/h1-8,10,18H,9,11-12H2,(H2,22,26)(H,23,24)
• InChIKey: WTHPLNDCZPOYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4623375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8409244
• LogD (pH = 7.4): 2.9670472
• Log P: 3.0419629
• 摩尔折射率: 98.843 cm^3
• 极化性: 38.53071 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4