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

• ChemBase编号: 431057
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)OC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C16H21N5O4/c1-19(2)16(23)20-6-7-21-12(10-20)8-11(18-21)9-17-15(22)13-4-5-14(24-3)25-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,22)
• InChIKey: ZJCMESCKUNGNON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.696193
• Log P: -0.6961925
• 摩尔折射率: 100.3268 cm^3
• 极化性: 33.591827 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.819273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6962201

Provided by Chembridge

• Log P: -0.5
• LOG S: -2.62
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1