1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 333695
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C18H24N4O2/c23-18(22-9-1-2-10-22)14-6-11-21(12-7-14)13-15-3-4-17(24-15)16-5-8-19-20-16/h3-5,8,14H,1-2,6-7,9-13H2,(H,19,20)
• InChIKey: WEAJOCSPZIOYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4-(pyrrolidin-1-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.207288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4845707
• LogD (pH = 7.4): 0.27402785
• Log P: 1.3514676
• 摩尔折射率: 92.8592 cm^3
• 极化性: 36.493942 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.32
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4