N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 605785
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C13H19N7OS/c14-13-17-10(8-22-13)5-16-12(21)11-7-20(19-18-11)6-9-2-1-3-15-4-9/h7-9,15H,1-6H2,(H2,14,17)(H,16,21)
• InChIKey: HUWXVNTWFRRGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.554692
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3157384
• LogD (pH = 7.4): -2.812765
• Log P: -0.23447642
• 摩尔折射率: 95.2696 cm^3
• 极化性: 31.316174 Å^3
• 极化表面积: 110.75 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: 3
• Log P: -0.99
• LOG S: -2.0
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 5