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

• ChemBase编号: 666000
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cc(nn1C)C)OC
• InChI: InChI=1S/C23H24ClN3O4/c1-13-7-20(27(2)26-13)23(28)25-12-17-9-15-8-14(10-19(24)22(15)31-17)18-11-16(29-3)5-6-21(18)30-4/h5-8,10-11,17H,9,12H2,1-4H3,(H,25,28)
• InChIKey: KZTAQCCJAZSHTJ-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}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2063015
• LogD (pH = 7.4): 3.2064247
• Log P: 3.2064261
• 摩尔折射率: 129.8049 cm^3
• 极化性: 46.43698 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.26
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4