4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 714828
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1cnc(Cl)cc1)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H21ClN4O/c1-14-17(13-22(2)12-15-9-10-18(20)21-11-15)19(25)24(23(14)3)16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
• InChIKey: RJKMEHVADMGFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({[(6-chloropyridin-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[[(6-chloropyridin-3-yl)methyl](methyl)amino]methyl}-1,5-dimethyl-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): 0.21563828
• LogD (pH = 7.4): 1.9138335
• Log P: 2.3735201
• 摩尔折射率: 102.5972 cm^3
• 极化性: 38.564835 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.7
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5