N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354165
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H21N7OS/c23-14(17-7-12-9-21-4-5-24-15(21)18-12)13-10-22(20-19-13)8-11-2-1-3-16-6-11/h9-11,16H,1-8H2,(H,17,23)
• InChIKey: IILUPISXGNAXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.576892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8542993
• LogD (pH = 7.4): -2.340648
• Log P: 0.24228925
• 摩尔折射率: 104.2054 cm^3
• 极化性: 35.113594 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.53
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5