N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 535517
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C20H18FN3O2/c1-13-11-22-24(12-14-4-2-6-16(21)10-14)19(13)23-20(25)17-7-3-5-15-8-9-26-18(15)17/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
• InChIKey: DIPGOZQHCYSJMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8450384
• LogD (pH = 7.4): 3.8450944
• Log P: 3.8450954
• 摩尔折射率: 109.3912 cm^3
• 极化性: 36.090866 Å^3
• 极化表面积: 56.15 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: 2.93
• LOG S: -4.26
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4