3-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 820440
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-2-21-25-11-14-26(21)13-7-22(28)27-12-6-19(16-27)18-5-10-24-20(15-18)17-3-8-23-9-4-17/h3-5,8-11,14-15,19H,2,6-7,12-13,16H2,1H3
• InChIKey: VWKFBAMJURPUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72494054
• LogD (pH = 7.4): 1.5622888
• Log P: 1.7597631
• 摩尔折射率: 107.9347 cm^3
• 极化性: 42.874786 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.03
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6