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

• ChemBase编号: 602418
• 分子式: C23H26FN3OS
• 平均质量: 411.5354432
• 单一同位素质量: 411.17806169
• SMILES: c1(c(nn(c1)CC)C)CN1c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1cn(nc1C)CC)c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3OS/c1-4-27-15-18(16(2)25-27)14-26-11-10-22(17-6-5-7-19(24)12-17)29-23-13-20(28-3)8-9-21(23)26/h5-9,12-13,15,22H,4,10-11,14H2,1-3H3
• InChIKey: VZBQQXPCIXFABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(1-ethyl-3-methyl-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): 4.7987804
• LogD (pH = 7.4): 4.8001504
• Log P: 4.800168
• 摩尔折射率: 130.0588 cm^3
• 极化性: 44.671745 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.36
• LOG S: -7.07
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3