3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 548499
• 分子式: C27H25FN4O2
• 平均质量: 456.5114032
• 单一同位素质量: 456.19615428
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCC2Oc3c(c(ccc3c3ccncc3)F)C2)ccc1
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1)C
• InChI: InChI=1S/C27H25FN4O2/c1-17-12-18(2)32(31-17)16-19-4-3-5-21(13-19)27(33)30-15-22-14-24-25(28)7-6-23(26(24)34-22)20-8-10-29-11-9-20/h3-13,22H,14-16H2,1-2H3,(H,30,33)
• InChIKey: SFJDOMOYJBDFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.889579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7859488
• LogD (pH = 7.4): 3.8459575
• Log P: 3.846787
• 摩尔折射率: 140.018 cm^3
• 极化性: 49.60401 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -8.11
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6