N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 408633
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5OS/c20-13(12-10-2-1-3-11(10)17-18-12)15-5-4-9-8-19-6-7-21-14(19)16-9/h6-8H,1-5H2,(H,15,20)(H,17,18)
• InChIKey: BBTAFYPNCUMAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0473995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3528696
• LogD (pH = 7.4): 1.3720868
• Log P: 1.3723384
• 摩尔折射率: 92.5054 cm^3
• 极化性: 29.6068 Å^3
• 极化表面积: 75.08 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: 1.63
• LOG S: -2.78
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4