2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 595768
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1c(n2ncnc2)cccc1)C
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C21H23N5O/c1-16(25-11-10-17-6-2-3-8-19(17)13-25)21(27)23-12-18-7-4-5-9-20(18)26-15-22-14-24-26/h2-9,14-16H,10-13H2,1H3,(H,23,27)
• InChIKey: HRGOXFNMEIKBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.163637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61180544
• LogD (pH = 7.4): 2.2222378
• Log P: 2.541784
• 摩尔折射率: 107.3561 cm^3
• 极化性: 40.93748 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5