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

• ChemBase编号: 605082
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCN(Cc3n(ccn3)C)CC2)ccc1
• Canonical SMILES: Cn1nnc(n1)c1cccc(c1)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H23N9O/c1-24-7-6-19-16(24)13-26-8-10-27(11-9-26)18(28)20-15-5-3-4-14(12-15)17-21-23-25(2)22-17/h3-7,12H,8-11,13H2,1-2H3,(H,20,28)
• InChIKey: NGCHVPVWAGEBMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073606
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8899009
• LogD (pH = 7.4): 1.4967792
• Log P: 1.5182266
• 摩尔折射率: 129.8105 cm^3
• 极化性: 39.789616 Å^3
• 极化表面积: 97.0 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: 0.46
• LOG S: -2.37
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 4