2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 652059
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCN(C(=O)NCCC)C2
• Canonical SMILES: CCCNC(=O)N1CCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C18H29N5O3/c1-2-7-19-18(26)22-10-11-23-15(13-22)12-14(20-23)3-4-17(25)21-8-5-16(24)6-9-21/h12,16,24H,2-11,13H2,1H3,(H,19,26)
• InChIKey: YMEVXVYSJBMNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-N-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[3-(4-hydroxy-1-piperidinyl)-3-oxopropyl]-N-propyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99801195
• LogD (pH = 7.4): -0.99796456
• Log P: -0.9979639
• 摩尔折射率: 109.3545 cm^3
• 极化性: 37.525215 Å^3
• 极化表面积: 90.7 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: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5