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

• ChemBase编号: 839908
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O/c1-14-11-15(2)24(21-14)18-7-10-22(13-18)19(25)16-5-3-6-17(12-16)23-9-4-8-20-23/h3-6,8-9,11-12,18H,7,10,13H2,1-2H3
• InChIKey: UFPKRIIJCYAYAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.862945
• LogD (pH = 7.4): 1.8657353
• Log P: 1.865771
• 摩尔折射率: 108.5917 cm^3
• 极化性: 36.799164 Å^3
• 极化表面积: 55.95 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: 1.92
• LOG S: -3.29
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3