1-({5-[2-(4-fluorophenoxy)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methylpyrrolidine

• ChemBase编号: 660310
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n12c(cc(n1)CN1C(CCC1)C)CN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCn2c(C1)cc(n2)CN1CCCC1C
• InChI: InChI=1S/C20H27FN4O/c1-16-3-2-8-24(16)14-18-13-19-15-23(9-10-25(19)22-18)11-12-26-20-6-4-17(21)5-7-20/h4-7,13,16H,2-3,8-12,14-15H2,1H3
• InChIKey: RCAUAFQMJGBABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[2-(4-fluorophenoxy)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methylpyrrolidine
• IUPAC传统名: 1-({5-[2-(4-fluorophenoxy)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methylpyrrolidine
• 别名: 5-[2-(4-fluorophenoxy)ethyl]-2-[(2-methyl-1-pyrrolidinyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10776405
• LogD (pH = 7.4): 2.1551313
• Log P: 2.7229714
• 摩尔折射率: 112.1615 cm^3
• 极化性: 38.826736 Å^3
• 极化表面积: 33.53 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: 2.18
• LOG S: -2.67
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6