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

• ChemBase编号: 499310
• 分子式: C22H22ClF2N3OS
• 平均质量: 449.9443864
• 单一同位素质量: 449.11401746
• SMILES: c1(c(n(nc1C)C)Cl)CN1c2c(SC(c3c(cc(cc3)F)F)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1c(C)nn(c1Cl)C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H22ClF2N3OS/c1-13-17(22(23)27(2)26-13)12-28-9-8-20(16-6-4-14(24)10-18(16)25)30-21-11-15(29-3)5-7-19(21)28/h4-7,10-11,20H,8-9,12H2,1-3H3
• InChIKey: JNJDZAPJNIXLOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9048038
• LogD (pH = 7.4): 4.905113
• Log P: 4.905117
• 摩尔折射率: 130.3325 cm^3
• 极化性: 44.46316 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 5.9
• LOG S: -7.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3