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

• ChemBase编号: 670288
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(N2CC(CC2)COC)ncc1
• Canonical SMILES: COCC1CCN(C1)c1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-20(16(2)26(24-15)18-7-5-4-6-8-18)19-9-11-22-21(23-19)25-12-10-17(13-25)14-27-3/h4-9,11,17H,10,12-14H2,1-3H3
• InChIKey: OJYNJNXWEYANFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-[3-(methoxymethyl)-1-pyrrolidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3032389
• LogD (pH = 7.4): 3.3051417
• Log P: 3.305166
• 摩尔折射率: 108.5577 cm^3
• 极化性: 42.27569 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5