2-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 690530
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: N1(C(c2ncccc2)CCC1)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H18N4O/c1-2-9-18-14(4-1)16-5-3-11-21(16)12-13-6-7-17(22-13)15-8-10-19-20-15/h1-2,4,6-10,16H,3,5,11-12H2,(H,19,20)
• InChIKey: WNOLXKZKYMHACF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37802863
• LogD (pH = 7.4): 2.0424125
• Log P: 2.4381764
• 摩尔折射率: 84.5405 cm^3
• 极化性: 33.67254 Å^3
• 极化表面积: 57.95 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: 2.45
• LOG S: -1.14
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4