5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 441852
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cc3c(OCO3)cc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O4/c25-19(6-2-13-1-5-17-18(9-13)28-12-27-17)23-7-8-24-15(11-23)10-16(22-24)20(26)21-14-3-4-14/h1,5,9-10,14H,2-4,6-8,11-12H2,(H,21,26)
• InChIKey: XXVJZLJSYCNVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-cyclopropyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1457454
• LogD (pH = 7.4): 1.1457462
• Log P: 1.1457464
• 摩尔折射率: 111.5879 cm^3
• 极化性: 38.424026 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.47
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5