N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 834534
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cnn2c1n(C)cc2)Cc1cccnc1
• InChI: InChI=1S/C21H20FN5O/c1-25-11-12-27-20(25)19(14-24-27)21(28)26(15-17-3-2-9-23-13-17)10-8-16-4-6-18(22)7-5-16/h2-7,9,11-14H,8,10,15H2,1H3
• InChIKey: KUSYQUOJMMSXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9737074
• LogD (pH = 7.4): 3.0449617
• Log P: 3.0459712
• 摩尔折射率: 115.5628 cm^3
• 极化性: 39.065434 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.96
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6