N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 625207
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(Cc1c(F)cccc1)CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cc(C)n2c(n1)cc(n2)C)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN4O2/c1-13-10-18-21-17(11-14(2)24(18)22-13)19(25)23(8-9-26-3)12-15-6-4-5-7-16(15)20/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: JKJMHKMLGQOCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.487758
• LogD (pH = 7.4): 2.4879441
• Log P: 2.4879465
• 摩尔折射率: 107.8871 cm^3
• 极化性: 36.100334 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6