N-(isoquinolin-5-ylmethyl)-N-methyl-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 682621
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2c3c(cncc3)ccc2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1nnnc1C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H18N6O/c1-14-22-23-24-26(14)18-8-4-5-15(11-18)20(27)25(2)13-17-7-3-6-16-12-21-10-9-19(16)17/h3-12H,13H2,1-2H3
• InChIKey: FLJOHEUPPHFLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8184458
• LogD (pH = 7.4): 1.9263859
• Log P: 1.9280047
• 摩尔折射率: 105.2113 cm^3
• 极化性: 40.142235 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4