1,5-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 449077
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1Oc2c(c3cc4c(nc(cc4)C)cc3)cc(cc2C1)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C26H26N4O2/c1-15-9-20-13-21(14-27-26(31)24-11-17(3)30(4)29-24)32-25(20)22(10-15)18-7-8-23-19(12-18)6-5-16(2)28-23/h5-12,21H,13-14H2,1-4H3,(H,27,31)
• InChIKey: DMBVRXSYQTXUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 1,5-dimethyl-N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.228402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.126414
• LogD (pH = 7.4): 4.252334
• Log P: 4.2542105
• 摩尔折射率: 135.9364 cm^3
• 极化性: 49.694767 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -8.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4