N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 442429
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C17H24N6OS/c24-17(19-8-6-16-20-13-4-1-5-15(13)25-16)14-11-23(22-21-14)10-12-3-2-7-18-9-12/h11-12,18H,1-10H2,(H,19,24)
• InChIKey: OIKCBBRBFGAYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8979985
• LogD (pH = 7.4): -1.4254936
• Log P: 1.1850245
• 摩尔折射率: 108.04 cm^3
• 极化性: 36.612206 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.17
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6