N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 463590
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1nc([nH]n1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C19H21N7O2/c1-12-22-17(24-23-12)8-20-18(27)14-4-3-5-15-16(14)10-26(19(15)28)7-6-13-9-25(2)11-21-13/h3-5,9,11H,6-8,10H2,1-2H3,(H,20,27)(H,22,23,24)
• InChIKey: ONCSOYBPQJVYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.04619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60394824
• LogD (pH = 7.4): 0.1385998
• Log P: 0.18701889
• 摩尔折射率: 105.5263 cm^3
• 极化性: 38.135944 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.85
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6