N-(isoquinolin-5-ylmethyl)-N-methyl-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 397047
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(Cc2c3c(cncc3)ccc2)C)cc1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H18N6O/c1-25(13-17-4-2-3-16-12-21-10-9-19(16)17)20(27)11-15-5-7-18(8-6-15)26-14-22-23-24-26/h2-10,12,14H,11,13H2,1H3
• InChIKey: QHVZKOGUYCSZDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6755226
• LogD (pH = 7.4): 1.7834861
• Log P: 1.7851055
• 摩尔折射率: 104.822 cm^3
• 极化性: 40.441837 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5