N-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide

• ChemBase编号: 839813
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1n(cnn1)C(C)C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-5-16(23-10-14-8-6-7-9-15(14)18(23)25)19(26)22(4)11-17-21-20-12-24(17)13(2)3/h6-9,12-13,16H,5,10-11H2,1-4H3
• InChIKey: JROBCDULIYBUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}butanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.25187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9478096
• LogD (pH = 7.4): 0.9479205
• Log P: 0.94792193
• 摩尔折射率: 101.3772 cm^3
• 极化性: 37.51591 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6