1-(3-carbamoylpyridin-2-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 548818
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(N2CC(C(=O)O)CN(Cc3nn[nH]c3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)c1ncccc1C(=O)N)Cc1nn[nH]c1
• InChI: InChI=1S/C15H19N7O3/c16-13(23)12-2-1-3-17-14(12)22-5-4-21(7-10(8-22)15(24)25)9-11-6-18-20-19-11/h1-3,6,10H,4-5,7-9H2,(H2,16,23)(H,24,25)(H,18,19,20)
• InChIKey: GCPMOLHCJQZZEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7409015
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.1467285
• LogD (pH = 7.4): -3.5422072
• Log P: -3.1610756
• 摩尔折射率: 90.7474 cm^3
• 极化性: 33.258812 Å^3
• 极化表面积: 141.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.06
• 极化表面积: 141.33 Å^2
• 可自由旋转的化学键: 5