1-ethyl-3-{2-[(4-hydroxypiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 523379
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1Cc2n(nc(c2)CN2CCC(CC2)O)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCn2c(C1)cc(n2)CN1CCC(CC1)O
• InChI: InChI=1S/C21H29N5O3/c1-3-25-15(2)4-5-19(21(25)29)20(28)24-10-11-26-17(14-24)12-16(22-26)13-23-8-6-18(27)7-9-23/h4-5,12,18,27H,3,6-11,13-14H2,1-2H3
• InChIKey: QDKCMHYTXQTPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[(4-hydroxypiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-{2-[(4-hydroxypiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-6-methylpyridin-2-one
• 别名: 1-ethyl-3-{[2-[(4-hydroxy-1-piperidinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.165037
• LogD (pH = 7.4): -0.8556861
• Log P: -0.73119116
• 摩尔折射率: 124.3689 cm^3
• 极化性: 42.195427 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.95
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 4