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

• ChemBase编号: 727541
• 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)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)Cn1cnnn1)N1CCCC1
• InChI: InChI=1S/C18H23N7O2/c26-17(15-5-3-14(4-6-15)12-24-13-20-21-22-24)25-10-7-19-11-16(25)18(27)23-8-1-2-9-23/h3-6,13,16,19H,1-2,7-12H2
• InChIKey: FWXBWVSARONRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-carbonyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 2-(pyrrolidine-1-carbonyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• 别名: 2-(1-pyrrolidinylcarbonyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]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): -1.9961239
• LogD (pH = 7.4): -0.5908452
• Log P: -0.42460454
• 摩尔折射率: 112.7609 cm^3
• 极化性: 37.485493 Å^3
• 极化表面积: 96.25 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: -0.84
• LOG S: -2.49
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 4