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

• ChemBase编号: 844762
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(nc(cc1C)C)C1CN(Cc2n(ncc2)c2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H23N5/c1-15-12-16(2)23(21-15)19-9-11-22(14-19)13-18-8-10-20-24(18)17-6-4-3-5-7-17/h3-8,10,12,19H,9,11,13-14H2,1-2H3
• InChIKey: JCMNXKSPWYEGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-{1-[(1-phenyl-1H-pyrazol-5-yl)methyl]-3-pyrrolidinyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10256724
• LogD (pH = 7.4): 1.8450687
• Log P: 2.4291766
• 摩尔折射率: 108.1401 cm^3
• 极化性: 37.272194 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.83
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4