1-[2-(pyridin-4-yl)acetyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 327616
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(C(=O)Cc2ccncc2)CC(C(=O)O)CN(Cc2nn[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)Cc1ccncc1)Cc1c[nH]nn1
• InChI: InChI=1S/C16H20N6O3/c23-15(7-12-1-3-17-4-2-12)22-6-5-21(9-13(10-22)16(24)25)11-14-8-18-20-19-14/h1-4,8,13H,5-7,9-11H2,(H,24,25)(H,18,19,20)
• InChIKey: QREBKOPAAQJJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)acetyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[2-(pyridin-4-yl)acetyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(pyridin-4-ylacetyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.8823476
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1590111
• LogD (pH = 7.4): -3.8377962
• Log P: -3.164397
• 摩尔折射率: 89.8501 cm^3
• 极化性: 34.12434 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.89
• LOG S: -0.96
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5