N,N-dimethyl-2-{[2-(3-methylphenoxy)acetamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 475803
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)COc1cc(ccc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(COc1cccc(c1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-14-5-4-6-17(9-14)27-13-18(25)20-11-15-10-16-12-23(19(26)22(2)3)7-8-24(16)21-15/h4-6,9-10H,7-8,11-13H2,1-3H3,(H,20,25)
• InChIKey: IKBZPQCGEGUKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(3-methylphenoxy)acetamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(3-methylphenoxy)acetamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(3-methylphenoxy)acetyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.148534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48806402
• LogD (pH = 7.4): 0.4880906
• Log P: 0.48809165
• 摩尔折射率: 112.5522 cm^3
• 极化性: 38.596386 Å^3
• 极化表面积: 79.7 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: 0.84
• LOG S: -2.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5