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

• ChemBase编号: 336466
• 分子式: C27H26FN5O3
• 平均质量: 487.5254432
• 单一同位素质量: 487.20196794
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCC2Oc3c(c4nnc(cc4)OC)cc(cc3C2)F)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C27H26FN5O3/c1-16-9-17(2)33(32-16)15-18-5-4-6-19(10-18)27(34)29-14-22-12-20-11-21(28)13-23(26(20)36-22)24-7-8-25(35-3)31-30-24/h4-11,13,22H,12,14-15H2,1-3H3,(H,29,34)
• InChIKey: KTAFUXIJYCMSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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)methyl]-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)methyl]-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: 14.88958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.686884
• LogD (pH = 7.4): 3.6896186
• Log P: 3.6896536
• 摩尔折射率: 146.286 cm^3
• 极化性: 51.263874 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.57
• LOG S: -7.63
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6