N,N-dimethyl-2-{[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 579795
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c12n(nc(c1)CNC(=O)CCn1c(=O)cccc1C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-14-5-4-6-18(27)24(14)8-7-17(26)20-12-15-11-16-13-23(19(28)22(2)3)9-10-25(16)21-15/h4-6,11H,7-10,12-13H2,1-3H3,(H,20,26)
• InChIKey: PXLAHRMENVBVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(2-methyl-6-oxopyridin-1-yl)propanamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.281115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1613085
• LogD (pH = 7.4): -1.1612812
• Log P: -1.1612809
• 摩尔折射率: 118.4503 cm^3
• 极化性: 39.47375 Å^3
• 极化表面积: 90.78 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: 1
• Log P: -1.26
• LOG S: -2.25
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 5