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

• ChemBase编号: 470319
• 分子式: C22H24FN3S
• 平均质量: 381.5094632
• 单一同位素质量: 381.167497
• SMILES: c1(c(nn(c1)CC)C)CN1c2c(SC(c3cc(F)ccc3)CC1)cccc2
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(Sc2c1cccc2)c1cccc(c1)F)C
• InChI: InChI=1S/C22H24FN3S/c1-3-26-15-18(16(2)24-26)14-25-12-11-21(17-7-6-8-19(23)13-17)27-22-10-5-4-9-20(22)25/h4-10,13,15,21H,3,11-12,14H2,1-2H3
• InChIKey: UEJNTKDKJHEKKG-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)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9570284
• LogD (pH = 7.4): 4.957829
• Log P: 4.957839
• 摩尔折射率: 123.5956 cm^3
• 极化性: 42.154232 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 5.34
• LOG S: -7.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3