2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 686582
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(nc(cc1C)C)c1cc(c2cc(C(=O)N3CCCC3)ccn2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)c1nccc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H22N4O/c1-15-12-16(2)25(23-15)19-7-5-6-17(13-19)20-14-18(8-9-22-20)21(26)24-10-3-4-11-24/h5-9,12-14H,3-4,10-11H2,1-2H3
• InChIKey: ORPZAJXVSUZLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9072356
• LogD (pH = 7.4): 2.9091644
• Log P: 2.909189
• 摩尔折射率: 103.181 cm^3
• 极化性: 40.485928 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3