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

• ChemBase编号: 834693
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-16-19(21(27)26(24(16)3)18-8-5-4-6-9-18)20-22-12-15-25(20)14-11-17-10-7-13-23(17)2/h4-6,8-9,12,15,17H,7,10-11,13-14H2,1-3H3
• InChIKey: JGZYHTVNVYBLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-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): -1.5015709
• LogD (pH = 7.4): -0.32146186
• Log P: 1.9139794
• 摩尔折射率: 108.2933 cm^3
• 极化性: 40.983593 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 5