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

• ChemBase编号: 323568
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H25N5/c1-16-11-17(2)25(22-16)20-7-10-23(15-20)13-18-5-3-6-19(12-18)14-24-9-4-8-21-24/h3-6,8-9,11-12,20H,7,10,13-15H2,1-2H3
• InChIKey: OOIHLIRAIHUSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)pyrazole
• 别名: 3,5-dimethyl-1-{1-[3-(1H-pyrazol-1-ylmethyl)benzyl]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): -0.39689973
• LogD (pH = 7.4): 1.3297424
• Log P: 2.57569
• 摩尔折射率: 123.4169 cm^3
• 极化性: 38.344936 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.79
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5