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

• ChemBase编号: 549803
• 分子式: C22H24FN3OS
• 平均质量: 397.5088632
• 单一同位素质量: 397.16241162
• SMILES: c1(c(nn(c1)C)C)CN1c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cn(nc1C)C)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3OS/c1-15-17(13-25(2)24-15)14-26-10-9-21(16-5-4-6-18(23)11-16)28-22-12-19(27-3)7-8-20(22)26/h4-8,11-13,21H,9-10,14H2,1-3H3
• InChIKey: YKRSHOSVTZJZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorophenyl)-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): 4.4419193
• LogD (pH = 7.4): 4.4433417
• Log P: 4.44336
• 摩尔折射率: 125.3102 cm^3
• 极化性: 42.831287 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: 4.83
• LOG S: -6.64
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3