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

• ChemBase编号: 456067
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12n(nc(c1)C(=O)N1CCN(Cc3ccc(F)cc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C21H24FN5O/c1-15-12-16(2)27-20(23-15)13-19(24-27)21(28)26-9-3-8-25(10-11-26)14-17-4-6-18(22)7-5-17/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: LBOVELZXWUKFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92820626
• LogD (pH = 7.4): 2.295152
• Log P: 2.4420013
• 摩尔折射率: 117.7591 cm^3
• 极化性: 39.86456 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.07
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3