4-[(dimethylamino)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}azepan-4-ol

• ChemBase编号: 849575
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C17H26N4O2/c1-20(2)13-17(22)7-3-10-21(11-8-17)12-14-4-5-16(23-14)15-6-9-18-19-15/h4-6,9,22H,3,7-8,10-13H2,1-2H3,(H,18,19)
• InChIKey: TUVPGKYPDSSXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4-azepanol

理论计算性质

JChem

• 极化性: 36.32275 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.178531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4977274
• LogD (pH = 7.4): -2.534478
• Log P: 1.0099856
• 摩尔折射率: 91.5983 cm^3

Provided by Chembridge

• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.07