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

• ChemBase编号: 406763
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12c(cc(n1)CCC(=O)N1CCC(CC1)O)CN(Cc1n(ccn1)C)CC2
• Canonical SMILES: OC1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C19H28N6O2/c1-22-9-6-20-18(22)14-23-10-11-25-16(13-23)12-15(21-25)2-3-19(27)24-7-4-17(26)5-8-24/h6,9,12,17,26H,2-5,7-8,10-11,13-14H2,1H3
• InChIKey: BAQMILRQQZBKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-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-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 1-(3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -2.1025498
• LogD (pH = 7.4): -1.1418713
• Log P: -1.0914736
• 摩尔折射率: 114.0284 cm^3
• 极化性: 39.24084 Å^3
• 极化表面积: 79.42 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: -0.99
• LOG S: -2.38
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 5