1-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 725000
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(n[nH]c1CCN(c1nc(N3CCC(CC3)O)ccn1)C2)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H24N6O/c28-16-7-11-26(12-8-16)19-6-10-22-21(23-19)27-13-9-18-17(14-27)20(25-24-18)15-4-2-1-3-5-15/h1-6,10,16,28H,7-9,11-14H2,(H,24,25)
• InChIKey: KJBUQCYJHCYNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-[2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.321127
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.514143
• LogD (pH = 7.4): 2.542012
• Log P: 2.6500473
• 摩尔折射率: 111.925 cm^3
• 极化性: 41.97387 Å^3
• 极化表面积: 81.17 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: 2
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 3