2-{5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 708563
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: n1(c(nc(n1)Cc1sccc1)CC1NC(=O)c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1NC(=O)c2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C18H16N4O3S/c23-17(24)10-22-16(20-15(21-22)8-11-4-3-7-26-11)9-14-12-5-1-2-6-13(12)18(25)19-14/h1-7,14H,8-10H2,(H,19,25)(H,23,24)
• InChIKey: FKUOUUYAYODTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9404905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77397734
• LogD (pH = 7.4): -0.8771317
• Log P: 2.3436327
• 摩尔折射率: 107.2952 cm^3
• 极化性: 35.91812 Å^3
• 极化表面积: 97.11 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: 0.86
• LOG S: -2.62
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6