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

• ChemBase编号: 449613
• 分子式: C24H26ClN3O4
• 平均质量: 455.93394
• 单一同位素质量: 455.16118401
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(c(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cc(nn1C)CC)OC
• InChI: InChI=1S/C24H26ClN3O4/c1-5-16-11-21(28(2)27-16)24(29)26-13-18-9-15-8-14(10-20(25)23(15)32-18)19-12-17(30-3)6-7-22(19)31-4/h6-8,10-12,18H,5,9,13H2,1-4H3,(H,26,29)
• InChIKey: CTYWGJUNBKZZNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9068644
• LogD (pH = 7.4): 3.9069607
• Log P: 3.9069622
• 摩尔折射率: 134.4318 cm^3
• 极化性: 48.2752 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.64
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4