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

• ChemBase编号: 635617
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H23N7OS/c24-15(17-10-13-11-22-8-9-25-16(22)18-13)14-12-23(20-19-14)7-6-21-4-2-1-3-5-21/h11-12H,1-10H2,(H,17,24)
• InChIKey: IEYUDYAXHGBJOB-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-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.550134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.843938
• LogD (pH = 7.4): -0.06827246
• Log P: 1.1418152
• 摩尔折射率: 109.4909 cm^3
• 极化性: 36.945984 Å^3
• 极化表面积: 80.87 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: 7
• 质子供体: 1
• Log P: 0.5
• LOG S: -3.81
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6