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

• ChemBase编号: 522527
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c12n(nc(c1)CNC(=O)C1(OCCC1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)C1(C)CCCO1)N(C)C
• InChI: InChI=1S/C16H25N5O3/c1-16(5-4-8-24-16)14(22)17-10-12-9-13-11-20(15(23)19(2)3)6-7-21(13)18-12/h9H,4-8,10-11H2,1-3H3,(H,17,22)
• InChIKey: ILJBRSRMLLRJKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66586286
• LogD (pH = 7.4): -0.66583645
• Log P: -0.6658352
• 摩尔折射率: 100.0019 cm^3
• 极化性: 33.931293 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -1.48
• LOG S: -1.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3