N-[2-(diethylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 681995
• 分子式: C19H21F3N4OS
• 平均质量: 410.4564496
• 单一同位素质量: 410.13881697
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C19H21F3N4OS/c1-3-25(4-2)9-8-23-17(27)16-12-28-18-24-15(11-26(16)18)13-6-5-7-14(10-13)19(20,21)22/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,27)
• InChIKey: XVFQIGKLJRSEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.996241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20770882
• LogD (pH = 7.4): 1.7826707
• Log P: 3.4307528
• 摩尔折射率: 115.6192 cm^3
• 极化性: 39.361557 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.75
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4