2-[1-(cyclopropylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 552692
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1n2c(cc1CN1CC(N(CC3CC3)CC1)CCO)CNCC2
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H29N5O/c23-8-3-16-13-20(6-7-21(16)11-14-1-2-14)12-15-9-17-10-18-4-5-22(17)19-15/h9,14,16,18,23H,1-8,10-13H2
• InChIKey: MQHVBHLERGTMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclopropylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.3098235
• LogD (pH = 7.4): -1.9421563
• Log P: -0.2118788
• 摩尔折射率: 102.9584 cm^3
• 极化性: 35.84372 Å^3
• 极化表面积: 56.56 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: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: 0.5
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 6