1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 402343
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cc(n2nnnc2C)ccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccc(c1)n1nnnc1C)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c1-13-20-21-22-25(13)15-6-4-5-14(11-15)17(26)24-10-7-19-12-16(24)18(27)23-8-2-3-9-23/h4-6,11,16,19H,2-3,7-10,12H2,1H3
• InChIKey: WKNZKSJRUIGHMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.839092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.939574
• LogD (pH = 7.4): -0.5342952
• Log P: -0.36805448
• 摩尔折射率: 102.0473 cm^3
• 极化性: 38.138977 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.52
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3