4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 817594
• 分子式: C17H20N8OS
• 平均质量: 384.4587
• 单一同位素质量: 384.1480783
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN(Cc3nc(sc3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H20N8OS/c1-13-19-15(11-27-13)10-23-5-7-24(8-6-23)17(26)20-14-3-2-4-16(9-14)25-12-18-21-22-25/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,26)
• InChIKey: AAWYAFYPYKQLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1H-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57020277
• LogD (pH = 7.4): 0.79337186
• Log P: 0.79710925
• 摩尔折射率: 106.1156 cm^3
• 极化性: 39.007866 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.39
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4