1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 623946
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(C(=O)N3CCN(Cc4c(F)cccc4)CCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-15-12-16(2)27-20(24-15)18(13-23-27)21(28)26-9-5-8-25(10-11-26)14-17-6-3-4-7-19(17)22/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: JEVXKZCSVZVSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 3-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5493448
• LogD (pH = 7.4): 1.9113784
• Log P: 2.056151
• 摩尔折射率: 118.1311 cm^3
• 极化性: 39.864452 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3