1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 390076
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-16-6-5-9-21-18(16)14-25-10-12-26(13-11-25)19(28)15-27-23-20(22-24-27)17-7-3-2-4-8-17/h2-9H,10-15H2,1H3
• InChIKey: BGIIQKRNLARREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8491325
• LogD (pH = 7.4): 2.3574352
• Log P: 2.3699765
• 摩尔折射率: 129.3612 cm^3
• 极化性: 41.0143 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.89
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5