1-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 478965
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: n1(nnnc1C)CC(=O)N1C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cn1nnnc1C)NCc1ccccn1
• InChI: InChI=1S/C15H20N8O2/c1-11-19-20-21-23(11)10-14(24)22-7-6-16-9-13(22)15(25)18-8-12-4-2-3-5-17-12/h2-5,13,16H,6-10H2,1H3,(H,18,25)
• InChIKey: LYIVUTGXWARUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[(5-methyl-1H-tetrazol-1-yl)acetyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.114838
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.837534
• LogD (pH = 7.4): -2.413694
• Log P: -2.2468135
• 摩尔折射率: 100.9132 cm^3
• 极化性: 33.890293 Å^3
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.88
• LOG S: -0.12
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 5