{1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]piperidin-3-yl}methanol

• ChemBase编号: 836747
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H26N6O/c24-13-14-2-1-5-21(12-14)8-9-22-6-4-19-17(22)16-10-15-11-18-3-7-23(15)20-16/h4,6,10,14,18,24H,1-3,5,7-9,11-13H2
• InChIKey: QWKPHNNNVVNINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]piperidin-3-yl}methanol
• 别名: (1-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.470645
• LogD (pH = 7.4): -2.1267376
• Log P: 0.06261909
• 摩尔折射率: 115.1616 cm^3
• 极化性: 36.53513 Å^3
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -0.71
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 5