5-acetyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 827279
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C19H25N5O3/c1-12-9-20-17(13(2)18(12)27-5)11-22(4)19(26)16-8-15-10-23(14(3)25)6-7-24(15)21-16/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: WIPPDIFCWSEZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49140334
• LogD (pH = 7.4): 0.40228546
• Log P: 0.45916
• 摩尔折射率: 112.6627 cm^3
• 极化性: 38.13396 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -0.06
• LOG S: -3.17
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4