5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pentanamide

• ChemBase编号: 691412
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NC(c1ncn[nH]1)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C17H21N5O2/c1-12(16-18-11-19-21-16)20-15(23)8-4-5-9-22-10-13-6-2-3-7-14(13)17(22)24/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,20,23)(H,18,19,21)
• InChIKey: PGRICCMYPZLKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pentanamide
• IUPAC传统名: 5-(1-oxo-3H-isoindol-2-yl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]pentanamide
• 别名: 5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pentanamide

理论计算性质

JChem

• Acid pKa: 8.223639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8706341
• LogD (pH = 7.4): 0.8123502
• Log P: 0.8714931
• 摩尔折射率: 91.6383 cm^3
• 极化性: 33.914543 Å^3
• 极化表面积: 90.98 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: 0.12
• LOG S: -3.0
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7