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

• ChemBase编号: 315287
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(cc(c4nnc(cc4)OC)cc3)C2)ccc1
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H25N5O3/c1-16-11-17(2)31(30-16)21-6-4-5-19(13-21)26(32)27-15-22-14-20-12-18(7-9-24(20)34-22)23-8-10-25(33-3)29-28-23/h4-13,22H,14-15H2,1-3H3,(H,27,32)
• InChIKey: IVSWDQFIBIMFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(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-(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-(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): 3.4791105
• LogD (pH = 7.4): 3.48042
• Log P: 3.480437
• 摩尔折射率: 130.9153 cm^3
• 极化性: 50.514355 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: 4.07
• LOG S: -7.91
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5