1-(1H-imidazole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 625548
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(=O)c2ncc[nH]2)CC(C(=O)O)CN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)c1ncc[nH]1)Cc1cccnc1
• InChI: InChI=1S/C16H19N5O3/c22-15(14-18-4-5-19-14)21-7-6-20(10-13(11-21)16(23)24)9-12-2-1-3-17-8-12/h1-5,8,13H,6-7,9-11H2,(H,18,19)(H,23,24)
• InChIKey: BBBQHAYDEHQBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1H-imidazole-2-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1H-imidazol-2-ylcarbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9878845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.156949
• LogD (pH = 7.4): -3.3653874
• Log P: -3.161769
• 摩尔折射率: 86.7085 cm^3
• 极化性: 32.942883 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.25
• LOG S: -0.54
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4