N-methyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 641596
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2oc(C(=O)NC)cc2)ccn1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6O2/c1-17-16(23)14-3-2-12(24-14)10-21-6-5-19-15(21)13-8-11-9-18-4-7-22(11)20-13/h2-3,5-6,8,18H,4,7,9-10H2,1H3,(H,17,23)
• InChIKey: VQYXUWRNYSIROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.143015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3695524
• LogD (pH = 7.4): -0.5652942
• Log P: 0.0027947463
• 摩尔折射率: 109.5551 cm^3
• 极化性: 33.399506 Å^3
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.24
• 极化表面积: 89.91 Å^2
• 可自由旋转的化学键: 4