N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 516338
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H25N5O2/c1-14-4-2-5-18(25)22(14)10-3-8-20-17(24)7-6-15-12-16-13-19-9-11-23(16)21-15/h2,4-5,12,19H,3,6-11,13H2,1H3,(H,20,24)
• InChIKey: ZVXRCOXCBPBJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.64471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7003906
• LogD (pH = 7.4): -1.0265704
• Log P: -0.5880573
• 摩尔折射率: 109.9791 cm^3
• 极化性: 36.68895 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.02
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 7