N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 313291
• 分子式: C19H24F3N5O2S
• 平均质量: 443.4863696
• 单一同位素质量: 443.16028069
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCCN1CCOCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCCN1CCOCC1
• InChI: InChI=1S/C19H24F3N5O2S/c1-26-16(24-25-18(26)30-13-10-27-8-11-29-12-9-27)6-7-23-17(28)14-4-2-3-5-15(14)19(20,21)22/h2-5H,6-13H2,1H3,(H,23,28)
• InChIKey: QFQLWKSHQJIBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• 别名: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.168832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2088423
• LogD (pH = 7.4): 1.933214
• Log P: 1.9577432
• 摩尔折射率: 112.2425 cm^3
• 极化性: 40.905613 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -4.87
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8