1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 569535
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(c2nnc(N3CC(C(=O)O)CNCC3)cc2)n(ccn1)C
• Canonical SMILES: OC(=O)C1CNCCN(C1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H18N6O2/c1-19-6-5-16-13(19)11-2-3-12(18-17-11)20-7-4-15-8-10(9-20)14(21)22/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,21,22)
• InChIKey: AUQLHHHKZDEGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.759756
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3486087
• LogD (pH = 7.4): -2.349061
• Log P: -2.3468053
• 摩尔折射率: 92.6839 cm^3
• 极化性: 30.925495 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -4.13
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3