3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 352212
• 分子式: C26H24FN5O3
• 平均质量: 473.4988632
• 单一同位素质量: 473.18631787
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(c4nnc(cc4)OC)cc(cc3C2)F)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H24FN5O3/c1-15-9-16(2)32(31-15)20-6-4-5-17(11-20)26(33)28-14-21-12-18-10-19(27)13-22(25(18)35-21)23-7-8-24(34-3)30-29-23/h4-11,13,21H,12,14H2,1-3H3,(H,28,33)
• InChIKey: ZBKAFGKESJCZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.145229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6218235
• LogD (pH = 7.4): 3.6231222
• Log P: 3.623139
• 摩尔折射率: 131.1317 cm^3
• 极化性: 50.173767 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 4.26
• LOG S: -7.61
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5