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

• ChemBase编号: 434210
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nn3c(c2)CNCC3)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H26N6O/c1-21-8-5-19-17(21)16(24)13-2-6-22(7-3-13)12-14-10-15-11-18-4-9-23(15)20-14/h5,8,10,13,16,18,24H,2-4,6-7,9,11-12H2,1H3
• InChIKey: RQNYNLJSVLSLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2000594
• LogD (pH = 7.4): -0.94878405
• Log P: -0.3757382
• 摩尔折射率: 104.2171 cm^3
• 极化性: 35.851738 Å^3
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -0.73
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 4