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

• ChemBase编号: 750830
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCN(Cc3n(ccn3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H23N9O/c1-14-21-22-23-27(14)16-5-3-4-15(12-16)20-18(28)26-10-8-25(9-11-26)13-17-19-6-7-24(17)2/h3-7,12H,8-11,13H2,1-2H3,(H,20,28)
• InChIKey: XIIWPBVNUASADP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.138547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3713615
• LogD (pH = 7.4): 0.21406062
• Log P: 0.23521703
• 摩尔折射率: 108.6079 cm^3
• 极化性: 39.789585 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: 0.11
• LOG S: -3.38
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 4