[2-(azepan-1-yl)ethyl](ethyl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine

• ChemBase编号: 601895
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1ccc(o1)c1ccn[nH]1)CCN1CCCCCC1
• InChI: InChI=1S/C18H28N4O/c1-2-21(13-14-22-11-5-3-4-6-12-22)15-16-7-8-18(23-16)17-9-10-19-20-17/h7-10H,2-6,11-15H2,1H3,(H,19,20)
• InChIKey: JOYGHHMMURQSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](ethyl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](ethyl){[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: (2-azepan-1-ylethyl)ethyl{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 10.308108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2155659
• LogD (pH = 7.4): 0.28329736
• Log P: 2.10356
• 摩尔折射率: 95.0809 cm^3
• 极化性: 37.558006 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.17
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 7