2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidine

• ChemBase编号: 736007
• 分子式: C23H25N7
• 平均质量: 399.4915
• 单一同位素质量: 399.21714384
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(c3cn(nc3)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)c1nccc(n1)c1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C23H25N7/c1-16-6-4-5-7-22(16)29-14-19(13-25-29)21-8-10-24-23(26-21)28-11-9-20(15-28)30-18(3)12-17(2)27-30/h4-8,10,12-14,20H,9,11,15H2,1-3H3
• InChIKey: ZLUZAVKGLPPTIT-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]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-[1-(2-methylphenyl)pyrazol-4-yl]pyrimidine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.973392
• LogD (pH = 7.4): 3.9775422
• Log P: 3.977595
• 摩尔折射率: 130.5642 cm^3
• 极化性: 45.983837 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 3.55
• LOG S: -5.14
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4