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

• ChemBase编号: 355909
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: n1(c(nnc1C1CCN(c2nc(cs2)C(=O)N)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1scc(n1)C(=O)N)C
• InChI: InChI=1S/C16H25N7O2S/c1-21(7-8-24)9-13-19-20-15(22(13)2)11-3-5-23(6-4-11)16-18-12(10-26-16)14(17)25/h10-11,24H,3-9H2,1-2H3,(H2,17,25)
• InChIKey: HFZREWHUAUNXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.199994
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4093133
• LogD (pH = 7.4): -0.5167279
• Log P: -0.47719443
• 摩尔折射率: 102.3413 cm^3
• 极化性: 37.40009 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -2.12
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 7