N-(1-carbamoylcyclopentyl)-6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 394202
• 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)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H17ClN4O2S/c19-12-5-3-11(4-6-12)13-9-23-14(10-26-17(23)21-13)15(24)22-18(16(20)25)7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H2,20,25)(H,22,24)
• InChIKey: NPMMPPBCOKUIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.964978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6769607
• LogD (pH = 7.4): 2.6785579
• Log P: 2.6785784
• 摩尔折射率: 111.2938 cm^3
• 极化性: 39.194496 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: 2.97
• LOG S: -4.57
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 4