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

• ChemBase编号: 711289
• 分子式: C21H20F3N3S
• 平均质量: 403.4638096
• 单一同位素质量: 403.13300332
• SMILES: N1(c2c(SC(c3c(C(F)(F)F)cccc3)CC1)cccc2)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCC(Sc2c1cccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N3S/c1-26-13-15(12-25-26)14-27-11-10-19(28-20-9-5-4-8-18(20)27)16-6-2-3-7-17(16)21(22,23)24/h2-9,12-13,19H,10-11,14H2,1H3
• InChIKey: XGHVSFINDFONDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 5.204601
• LogD (pH = 7.4): 5.204805
• Log P: 5.2048078
• 摩尔折射率: 120.0128 cm^3
• 极化性: 39.85833 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: false
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 5.38
• LOG S: -6.78
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2