2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 785129
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-14-12-15(2)25(23-14)17-10-11-24(13-17)20-18(21(26)27)8-9-19(22-20)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,26,27)
• InChIKey: USRVHWLUDGSUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6212628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9866889
• LogD (pH = 7.4): 0.68383867
• Log P: 2.093137
• 摩尔折射率: 115.9638 cm^3
• 极化性: 40.328876 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4