1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 703277
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1Cc1c(=O)n(n(c1C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-18-16-26(20-10-6-4-7-11-20)15-14-25(18)17-22-19(2)24(3)27(23(22)28)21-12-8-5-9-13-21/h4-13,18H,14-17H2,1-3H3
• InChIKey: HNHWCQWIQBDYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)methyl]-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-[(2-methyl-4-phenylpiperazin-1-yl)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): 0.62618554
• LogD (pH = 7.4): 2.3987553
• Log P: 3.1973126
• 摩尔折射率: 115.2428 cm^3
• 极化性: 43.49452 Å^3
• 极化表面积: 30.03 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: 1.85
• LOG S: -3.52
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 4