N-methyl-N-{[1-(2-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl](phenyl)methyl}pyrazine-2-carboxamide

• ChemBase编号: 626266
• 分子式: C21H19N7O
• 平均质量: 385.42186
• 单一同位素质量: 385.16510826
• SMILES: c1(n(nnn1)c1c(C)cccc1)C(N(C(=O)c1nccnc1)C)c1ccccc1
• Canonical SMILES: CN(C(c1nnnn1c1ccccc1C)c1ccccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H19N7O/c1-15-8-6-7-11-18(15)28-20(24-25-26-28)19(16-9-4-3-5-10-16)27(2)21(29)17-14-22-12-13-23-17/h3-14,19H,1-2H3
• InChIKey: FSGSBKVSOOBZRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.506658
• LogD (pH = 7.4): 2.5066583
• Log P: 2.5066583
• 摩尔折射率: 110.5176 cm^3
• 极化性: 41.33562 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.8
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5