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

• ChemBase编号: 695602
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1oc3c(c1)cccc3C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cc2c(o1)c(C)ccc2)N(C)C
• InChI: InChI=1S/C20H23N5O3/c1-13-5-4-6-14-9-17(28-18(13)14)19(26)21-11-15-10-16-12-24(20(27)23(2)3)7-8-25(16)22-15/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,21,26)
• InChIKey: VGEUFCWBZRTJRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9044594
• LogD (pH = 7.4): 0.90448666
• Log P: 0.904487
• 摩尔折射率: 115.9792 cm^3
• 极化性: 40.22607 Å^3
• 极化表面积: 83.61 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: 1
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3