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

• ChemBase编号: 766883
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCn1nccc1
• Canonical SMILES: Cc1c(c2nccn2CCn2cccn2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-15-17(19(26)25(22(15)2)16-7-4-3-5-8-16)18-20-10-12-23(18)13-14-24-11-6-9-21-24/h3-12H,13-14H2,1-2H3
• InChIKey: UQUDJSMKMCOGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-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): 1.5970372
• LogD (pH = 7.4): 1.5993618
• Log P: 1.5993915
• 摩尔折射率: 111.19 cm^3
• 极化性: 37.30191 Å^3
• 极化表面积: 59.19 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: 0.66
• LOG S: -2.3
• 极化表面积: 62.57 Å^2
• 可自由旋转的化学键: 5