6-methyl-2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyridin-3-ol

• ChemBase编号: 761304
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn2c(c1)CN(Cc1nc(ccc1O)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H23N5O2/c1-13-4-5-17(24)16(19-13)12-21-8-9-23-14(11-21)10-15(20-23)18(25)22-6-2-3-7-22/h4-5,10,24H,2-3,6-9,11-12H2,1H3
• InChIKey: WEHHHDBHBJUNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}pyridin-3-ol
• 别名: 6-methyl-2-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.344049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37481213
• LogD (pH = 7.4): 0.54723626
• Log P: 0.5966965
• 摩尔折射率: 105.9593 cm^3
• 极化性: 35.78146 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.43
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3