4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

• ChemBase编号: 432988
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(n[nH]c1CNC(=O)CCCN1Cc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: O=C(NCc1[nH]nc(n1)c1ccccc1)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-20(11-6-12-26-14-17-9-4-5-10-18(17)15-26)22-13-19-23-21(25-24-19)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2,(H,22,27)(H,23,24,25)
• InChIKey: XKMRIUDRVBULFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]butanamide
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 7.782907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42924866
• LogD (pH = 7.4): 2.1322513
• Log P: 2.3815336
• 摩尔折射率: 117.6254 cm^3
• 极化性: 41.020027 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7