3-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 514618
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)24-10-11-25-18(14-24)13-20(22-25)21(27)23-8-6-16(7-9-23)17-4-3-5-19(26)12-17/h3-5,12-13,15-16,26H,6-11,14H2,1-2H3
• InChIKey: LVIKUUUKEJZMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-(1-{5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-4-yl)phenol
• 别名: 3-{1-[(5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.455002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6177558
• LogD (pH = 7.4): 2.4757621
• Log P: 2.5158284
• 摩尔折射率: 117.8463 cm^3
• 极化性: 40.418625 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3