4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine

• ChemBase编号: 728816
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C22H21N5O/c1-2-22(20-6-11-25-26-20)28-19(1)15-27-12-7-18(14-27)17-5-10-24-21(13-17)16-3-8-23-9-4-16/h1-6,8-11,13,18H,7,12,14-15H2,(H,25,26)
• InChIKey: ACWAJEHCZBBWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• 别名: 4-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)-2,4'-bipyridine

理论计算性质

JChem

• Acid pKa: 13.207333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6298102
• LogD (pH = 7.4): 0.84892875
• Log P: 2.734455
• 摩尔折射率: 107.8787 cm^3
• 极化性: 43.691315 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.43
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5