4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine

• ChemBase编号: 466506
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(cn(nc1)CC)CN1CC(c2cc(ncc2)c2ccc(cc2)C)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4/c1-3-26-15-18(13-24-26)14-25-11-9-21(16-25)20-8-10-23-22(12-20)19-6-4-17(2)5-7-19/h4-8,10,12-13,15,21H,3,9,11,14,16H2,1-2H3
• InChIKey: LTVBDDSRNMYSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine
• IUPAC传统名: 4-{1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine
• 别名: 4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7689009
• LogD (pH = 7.4): 2.4560006
• Log P: 3.9327095
• 摩尔折射率: 118.0088 cm^3
• 极化性: 42.15013 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.06
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5