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

• ChemBase编号: 328030
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H19F2N3O2/c1-11-5-13(3-4-18(11)23)17-9-15(22)7-14-8-16(28-20(14)17)10-24-21(27)19-6-12(2)25-26-19/h3-7,9,16H,8,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: PPYAWJGOVCDZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.019421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.126895
• LogD (pH = 7.4): 4.125897
• Log P: 4.1269135
• 摩尔折射率: 102.6404 cm^3
• 极化性: 38.852608 Å^3
• 极化表面积: 67.01 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: 4.96
• LOG S: -7.72
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4