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

• ChemBase编号: 570436
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H28N6OS/c1-13(2)18-21-15(12-26-18)6-9-20-17(25)16-11-24(23-22-16)10-7-14-5-3-4-8-19-14/h11-14,19H,3-10H2,1-2H3,(H,20,25)
• InChIKey: NXQZFXYUONFKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.748402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0797647
• LogD (pH = 7.4): -0.6619094
• Log P: 1.9890542
• 摩尔折射率: 113.9638 cm^3
• 极化性: 39.241283 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.8
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8