2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 672790
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc(cs2)C(=O)N)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C15H23N7OS/c1-20(2)8-12-18-19-14(21(12)3)10-5-4-6-22(7-10)15-17-11(9-24-15)13(16)23/h9-10H,4-8H2,1-3H3,(H2,16,23)
• InChIKey: YXSUEIRKWOYXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazole-4-carboxamide
• 别名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1,3-thiazole-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.02
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.22

JChem

• 摩尔折射率: 95.895 cm^3
• 极化性: 34.904243 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.216983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7256632
• LogD (pH = 7.4): 0.31023717
• Log P: 0.36881503