N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 492436
• 分子式: C16H16ClFN4O
• 平均质量: 334.7758432
• 单一同位素质量: 334.09966705
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1n(C)cc2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H16ClFN4O/c1-3-21(10-12-13(17)5-4-6-14(12)18)16(23)11-9-19-22-8-7-20(2)15(11)22/h4-9H,3,10H2,1-2H3
• InChIKey: SXBUNWDCZVTUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2113616
• LogD (pH = 7.4): 3.211362
• Log P: 3.211362
• 摩尔折射率: 97.9055 cm^3
• 极化性: 32.316463 Å^3
• 极化表面积: 42.54 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: 3.12
• LOG S: -4.3
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 4