4-(3,6-dimethylpyrazin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 468303
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCN(c3nc(cnc3C)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H21N9O/c1-13-11-19-14(2)17(21-13)25-6-8-26(9-7-25)18(28)22-15-4-3-5-16(10-15)27-12-20-23-24-27/h3-5,10-12H,6-9H2,1-2H3,(H,22,28)
• InChIKey: QTKWAFALAJLXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-N-[3-(1H-tetrazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.52171534
• LogD (pH = 7.4): 0.52227205
• Log P: 0.5222799
• 摩尔折射率: 108.0573 cm^3
• 极化性: 38.974674 Å^3
• 极化表面积: 104.96 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: 0.41
• LOG S: -2.32
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 3