5-(1H-pyrazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 856883
• 分子式: C20H18F3N3S
• 平均质量: 389.4372296
• 单一同位素质量: 389.11735325
• SMILES: N1(c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cccc2)Cc1n[nH]cc1
• Canonical SMILES: FC(c1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cc[nH]n1)(F)F
• InChI: InChI=1S/C20H18F3N3S/c21-20(22,23)15-5-3-4-14(12-15)18-9-11-26(13-16-8-10-24-25-16)17-6-1-2-7-19(17)27-18/h1-8,10,12,18H,9,11,13H2,(H,24,25)
• InChIKey: SVEMLFWIOPLMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(1H-pyrazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(1H-pyrazol-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• Acid pKa: 14.186453
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.162539
• LogD (pH = 7.4): 5.1626024
• Log P: 5.1626034
• 摩尔折射率: 104.2746 cm^3
• 极化性: 38.106033 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 5.36
• LOG S: -6.92
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3