3-methyl-1-[(3-methylphenyl)methyl]-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 837782
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: c1(c(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)cn[nH]1)n1nnnc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cn[nH]c1n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-12-4-3-5-14(8-12)10-24-6-7-25(13(2)17(24)27)18(28)15-9-19-21-16(15)26-11-20-22-23-26/h3-5,8-9,11,13H,6-7,10H2,1-2H3,(H,19,21)
• InChIKey: WBPICZGXCITNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carbonyl]piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-{[5-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.428986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45559272
• LogD (pH = 7.4): 0.455267
• Log P: 0.45566422
• 摩尔折射率: 104.6843 cm^3
• 极化性: 37.605633 Å^3
• 极化表面积: 112.9 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: 1.98
• LOG S: -3.67
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4