2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 511980
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-15-14-16(2)25(23-15)18-10-8-17(9-11-18)21(26)24-13-5-7-20(24)19-6-3-4-12-22-19/h3-4,6,8-12,14,20H,5,7,13H2,1-2H3
• InChIKey: DEMUFZJMOFGWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8784375
• LogD (pH = 7.4): 2.8938153
• Log P: 2.8940146
• 摩尔折射率: 102.2525 cm^3
• 极化性: 39.097115 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: 1.77
• LOG S: -1.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3