2-{[(2-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 370982
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)C)O)CCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-12-4-5-15(16(24)8-12)17(25)19-10-13-9-14-11-22(18(26)21(2)3)6-7-23(14)20-13/h4-5,8-9,24H,6-7,10-11H2,1-3H3,(H,19,25)
• InChIKey: XVEGNWMJZVVHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(2-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2-hydroxy-4-methylbenzoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.290931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1710722
• LogD (pH = 7.4): 1.1196697
• Log P: 1.1717972
• 摩尔折射率: 109.2415 cm^3
• 极化性: 36.482685 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3