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

• ChemBase编号: 358861
• 分子式: C20H18F3N3S
• 平均质量: 389.4372296
• 单一同位素质量: 389.11735325
• SMILES: N1(c2c(SC(c3c(C(F)(F)F)cccc3)CC1)cccc2)Cc1n[nH]cc1
• Canonical SMILES: FC(c1ccccc1C1CCN(c2c(S1)cccc2)Cc1cc[nH]n1)(F)F
• InChI: InChI=1S/C20H18F3N3S/c21-20(22,23)16-6-2-1-5-15(16)18-10-12-26(13-14-9-11-24-25-14)17-7-3-4-8-19(17)27-18/h1-9,11,18H,10,12-13H2,(H,24,25)
• InChIKey: YGSNMXBRQVDLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-3-ylmethyl)-2-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(1H-pyrazol-3-ylmethyl)-2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(1H-pyrazol-3-ylmethyl)-2-[2-(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): 5.1625395
• LogD (pH = 7.4): 5.1626024
• Log P: 5.1626034
• 摩尔折射率: 104.2746 cm^3
• 极化性: 38.106045 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: -6.27
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3