[5-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase编号: 392105
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(n2c(nn1)CCCCC2)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H19N5O2/c22-11-12-5-6-13(23-12)16-17-7-9-20(16)10-15-19-18-14-4-2-1-3-8-21(14)15/h5-7,9,22H,1-4,8,10-11H2
• InChIKey: ZXAVIFOXHIPYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazol-2-yl)furan-2-yl]methanol
• 别名: {5-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4182581
• LogD (pH = 7.4): 0.4966059
• Log P: 0.49771908
• 摩尔折射率: 96.6407 cm^3
• 极化性: 32.37928 Å^3
• 极化表面积: 81.9 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.52
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 4