2-(2,4-difluorophenyl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 669410
• 分子式: C24H27F2N3OS
• 平均质量: 443.5524864
• 单一同位素质量: 443.18428994
• SMILES: c1(c(n(nc1C)CC)C)CN1c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c(C)nn(c1C)CC)c1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2N3OS/c1-5-29-16(3)20(15(2)27-29)14-28-11-10-23(19-8-6-17(25)12-21(19)26)31-24-13-18(30-4)7-9-22(24)28/h6-9,12-13,23H,5,10-11,14H2,1-4H3
• InChIKey: DDYPYMGIHJRTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(2,4-difluorophenyl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• LogD (pH = 5.5): 5.1397014
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 7.4): 5.1423965
• Log P: 5.1424313
• 摩尔折射率: 135.4249 cm^3
• 极化性: 46.109165 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.77
• LOG S: -7.31
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3