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

• ChemBase编号: 636611
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1ccccc1c1nc[nH]n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c1-15(12-26-11-10-16-6-2-3-7-17(16)13-26)24-21(27)19-9-5-4-8-18(19)20-22-14-23-25-20/h2-9,14-15H,10-13H2,1H3,(H,24,27)(H,22,23,25)
• InChIKey: OUSUVSRNHNQYRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.884589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7084655
• LogD (pH = 7.4): 2.4621718
• Log P: 2.8038518
• 摩尔折射率: 118.6658 cm^3
• 极化性: 40.73121 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5