N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 382882
• 分子式: C19H16F3N5OS
• 平均质量: 419.4234496
• 单一同位素质量: 419.10276582
• SMILES: n12c(C(=O)N(CCc3c[nH]nc3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)CCc1c[nH]nc1
• InChI: InChI=1S/C19H16F3N5OS/c1-26(7-6-12-8-23-24-9-12)17(28)16-11-29-18-25-15(10-27(16)18)13-2-4-14(5-3-13)19(20,21)22/h2-5,8-11H,6-7H2,1H3,(H,23,24)
• InChIKey: YVYNUPGKAARTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2377458
• LogD (pH = 7.4): 3.2394648
• Log P: 3.2394867
• 摩尔折射率: 116.0546 cm^3
• 极化性: 38.774982 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.64
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5