1-(4-hydroxypiperidin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one

• ChemBase编号: 844931
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(cc(n1)CCC(=O)N1CCC(CC1)O)CN(CC2)Cc1ccncc1
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c26-19-5-9-24(10-6-19)20(27)2-1-17-13-18-15-23(11-12-25(18)22-17)14-16-3-7-21-8-4-16/h3-4,7-8,13,19,26H,1-2,5-6,9-12,14-15H2
• InChIKey: GPRILQCYJRKINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• 别名: 1-{3-[5-(4-pyridinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1233435
• LogD (pH = 7.4): -0.66907626
• Log P: -0.48751846
• 摩尔折射率: 114.693 cm^3
• 极化性: 39.74658 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -1.07
• LOG S: -0.99
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5