N-cyclopropyl-5-(4-methyl-1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 864068
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(c[nH]1)C)CC2)C(=O)NC1CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C15H18N6O2/c1-9-7-16-13(17-9)15(23)20-4-5-21-11(8-20)6-12(19-21)14(22)18-10-2-3-10/h6-7,10H,2-5,8H2,1H3,(H,16,17)(H,18,22)
• InChIKey: WWTQPQCMVHXPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(4-methyl-1H-imidazole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(4-methyl-1H-imidazole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.2302885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5135595
• LogD (pH = 7.4): -0.51186043
• Log P: -0.51177615
• 摩尔折射率: 94.1921 cm^3
• 极化性: 30.684315 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -0.7
• LOG S: -2.2
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3