1-(4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)-2-phenoxyethan-1-one

• ChemBase编号: 445107
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cnn2c1n(C)cc2)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c1-21-7-12-24-18(21)16(13-20-24)19(26)23-10-8-22(9-11-23)17(25)14-27-15-5-3-2-4-6-15/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: XNGQGNMSFXJFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)-2-phenoxyethanone
• 别名: 1-methyl-7-{[4-(phenoxyacetyl)piperazin-1-yl]carbonyl}-1H-imidazo[1,2-b]pyrazole

理论计算性质

JChem

• Acid pKa: 16.56279
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97425145
• LogD (pH = 7.4): 0.9742516
• Log P: 0.9742516
• 摩尔折射率: 109.8065 cm^3
• 极化性: 37.43075 Å^3
• 极化表面积: 72.08 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.87
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4