N-(1-carbamoylcyclopentyl)-6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 625342
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: n12c(C(=O)NC3(C(=O)N)CCCC3)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C18H17ClN4O2S/c19-12-6-2-1-5-11(12)13-9-23-14(10-26-17(23)21-13)15(24)22-18(16(20)25)7-3-4-8-18/h1-2,5-6,9-10H,3-4,7-8H2,(H2,20,25)(H,22,24)
• InChIKey: TYVHSIIHGJNZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.818905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.677167
• LogD (pH = 7.4): 2.6785605
• Log P: 2.6785784
• 摩尔折射率: 111.2938 cm^3
• 极化性: 39.207664 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.5
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 4