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

• ChemBase编号: 487131
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)COC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N5O4/c1-20(2)17(24)21-6-7-22-13(10-21)8-12(19-22)9-18-16(23)15-5-4-14(26-15)11-25-3/h4-5,8H,6-7,9-11H2,1-3H3,(H,18,23)
• InChIKey: BVUFRAVAYLMOGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.67
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.55

JChem

• 摩尔折射率: 106.0549 cm^3
• 极化性: 35.424015 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.684334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.832062
• LogD (pH = 7.4): -0.83203495
• Log P: -0.83203435