N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 351494
• 分子式: C17H22N10O
• 平均质量: 382.42298
• 单一同位素质量: 382.19780537
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(CCn3ncnc3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H22N10O/c1-24-22-16(21-23-24)14-2-4-15(5-3-14)20-17(28)26-9-6-25(7-10-26)8-11-27-13-18-12-19-27/h2-5,12-13H,6-11H2,1H3,(H,20,28)
• InChIKey: DQACZHPYTHKLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.723759
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.088818125
• LogD (pH = 7.4): 0.8792807
• Log P: 0.9279098
• 摩尔折射率: 140.1859 cm^3
• 极化性: 38.928417 Å^3
• 极化表面积: 109.89 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: 1
• Log P: -0.36
• LOG S: -2.99
• 极化表面积: 109.89 Å^2
• 可自由旋转的化学键: 5