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

• ChemBase编号: 640722
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CCn1c(ncc1)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)CCn1ccnc1C
• InChI: InChI=1S/C19H25N5O/c1-15-18(14-21(3)12-13-23-11-10-20-16(23)2)19(25)24(22(15)4)17-8-6-5-7-9-17/h5-11H,12-14H2,1-4H3
• InChIKey: WGWCLYABPSQSNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.358468
• LogD (pH = 7.4): -0.046531502
• Log P: 1.0724894
• 摩尔折射率: 100.6566 cm^3
• 极化性: 37.879356 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.28
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 6