N-[2-(dimethylamino)-1-phenylethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 352641
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(c1ccccc1)NC(=O)c1nn2c(c1)CN(CC2)C)C
• InChI: InChI=1S/C18H25N5O/c1-21(2)13-17(14-7-5-4-6-8-14)19-18(24)16-11-15-12-22(3)9-10-23(15)20-16/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,19,24)
• InChIKey: WWGYWNGHILOVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.693222
• LogD (pH = 7.4): 0.5557563
• Log P: 1.3540303
• 摩尔折射率: 107.3176 cm^3
• 极化性: 36.542076 Å^3
• 极化表面积: 53.4 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: 1.43
• LOG S: -2.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5