4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 695934
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC(CN2Cc3c(CC2)cccc3)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)c1nnn(n1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-15(13-27-12-11-16-5-3-4-6-19(16)14-27)22-21(28)18-9-7-17(8-10-18)20-23-25-26(2)24-20/h3-10,15H,11-14H2,1-2H3,(H,22,28)
• InChIKey: DUXTVOOTRXLANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.338203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0558462
• LogD (pH = 7.4): 2.8010159
• Log P: 3.3705528
• 摩尔折射率: 132.9714 cm^3
• 极化性: 41.612774 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5