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

• ChemBase编号: 746496
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nn2c(c1)CN(C(=O)C(Cc1ccccc1)C)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(C(Cc1ccccc1)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H24N4O2/c1-14(11-15-5-3-2-4-6-15)20(26)23-9-10-24-17(13-23)12-18(22-24)19(25)21-16-7-8-16/h2-6,12,14,16H,7-11,13H2,1H3,(H,21,25)
• InChIKey: WBQVOFDHYFPKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-benzylpropanoyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2-benzylpropanoyl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(2-methyl-3-phenylpropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.065498
• LogD (pH = 7.4): 2.065499
• Log P: 2.065499
• 摩尔折射率: 110.3955 cm^3
• 极化性: 37.74224 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5