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

• ChemBase编号: 684937
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H27N3O/c1-17-21(23(27)26(25(17)3)19-12-5-4-6-13-19)16-24(2)22-15-9-11-18-10-7-8-14-20(18)22/h4-8,10,12-14,22H,9,11,15-16H2,1-3H3
• InChIKey: MFTOBIHSYDHJCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5789032
• LogD (pH = 7.4): 2.193422
• Log P: 3.7557638
• 摩尔折射率: 111.0698 cm^3
• 极化性: 42.283516 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 30.17 Å^2
• 可自由旋转的化学键: 4