6-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 747450
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H19N5OS/c26-18(21-13-20(7-8-20)14-24-10-4-9-22-24)17-12-27-19-23-16(11-25(17)19)15-5-2-1-3-6-15/h1-6,9-12H,7-8,13-14H2,(H,21,26)
• InChIKey: FIDISHQDCNOJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-phenyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-phenyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.007657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6163676
• LogD (pH = 7.4): 2.6181116
• Log P: 2.6181338
• 摩尔折射率: 126.9441 cm^3
• 极化性: 40.643238 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.82
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6