1,5-dimethyl-4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 472926
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-15(12-17-13-21-10-11-22-17)23(3)14-19-16(2)24(4)25(20(19)26)18-8-6-5-7-9-18/h5-11,13,15H,12,14H2,1-4H3
• InChIKey: OPRKIUHRZQATKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9825014
• LogD (pH = 7.4): -0.28775042
• Log P: 1.0666857
• 摩尔折射率: 103.1702 cm^3
• 极化性: 39.3544 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6