1-[3-(4-fluorophenoxy)propyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 459651
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1n2c(cc1CN1CCN(CC1)CCCOc1ccc(F)cc1)CNCC2
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H28FN5O/c21-17-2-4-20(5-3-17)27-13-1-7-24-9-11-25(12-10-24)16-18-14-19-15-22-6-8-26(19)23-18/h2-5,14,22H,1,6-13,15-16H2
• InChIKey: BFGWWTWHLNOUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxy)propyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[3-(4-fluorophenoxy)propyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[3-(4-fluorophenoxy)propyl]-1-piperazinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9639034
• LogD (pH = 7.4): 0.43302765
• Log P: 1.4246304
• 摩尔折射率: 115.8225 cm^3
• 极化性: 40.355133 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.25
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 7