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

• ChemBase编号: 590086
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(cc2c2cnccc2)F)C1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C19H17FN4O2/c1-24-17(4-6-23-24)19(25)22-11-15-8-13-7-14(20)9-16(18(13)26-15)12-3-2-5-21-10-12/h2-7,9-10,15H,8,11H2,1H3,(H,22,25)
• InChIKey: FDYLPVOCHBPVPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6698744
• LogD (pH = 7.4): 1.710829
• Log P: 1.7113835
• 摩尔折射率: 105.5417 cm^3
• 极化性: 36.51611 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4