1-(4-hydroxypiperidin-1-yl)-3-{5-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 354960
• 分子式: C19H27N7O3
• 平均质量: 401.46278
• 单一同位素质量: 401.21753776
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCN(C(=O)Cc1nc(n[nH]1)C)C2
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1cc2n(n1)CCN(C2)C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H27N7O3/c1-13-20-17(22-21-13)11-19(29)25-8-9-26-15(12-25)10-14(23-26)2-3-18(28)24-6-4-16(27)5-7-24/h10,16,27H,2-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: GCVWJYDPXPAZQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.851474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3437817
• LogD (pH = 7.4): -1.3581246
• Log P: -1.3434627
• 摩尔折射率: 118.1935 cm^3
• 极化性: 40.035206 Å^3
• 极化表面积: 120.24 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: 6
• 质子供体: 2
• Log P: -2.02
• LOG S: -1.71
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 5