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

• ChemBase编号: 638018
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2C(CN(CC2)c2ccccc2)C)ccc1
• Canonical SMILES: CC1CN(CCN1C(=O)Nc1cccc(c1)n1nnnc1C)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-15-14-25(18-8-4-3-5-9-18)11-12-26(15)20(28)21-17-7-6-10-19(13-17)27-16(2)22-23-24-27/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,28)
• InChIKey: YPPWMKAWQMATTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6348476
• LogD (pH = 7.4): 2.6399999
• Log P: 2.6400666
• 摩尔折射率: 111.7341 cm^3
• 极化性: 40.80834 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.47
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3