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

• ChemBase编号: 834569
• 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(c2c(C(=O)N3CCCC3)cccn2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C21H22N4O/c1-15-13-16(2)25(23-15)18-8-5-7-17(14-18)20-19(9-6-10-22-20)21(26)24-11-3-4-12-24/h5-10,13-14H,3-4,11-12H2,1-2H3
• InChIKey: BDBUGJUQLZVGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(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): 2.905261
• LogD (pH = 7.4): 2.9091394
• Log P: 2.909189
• 摩尔折射率: 103.181 cm^3
• 极化性: 40.48981 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: 2.13
• LOG S: -3.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3