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

• ChemBase编号: 327396
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NC3CC3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N6O2/c1-3-6-23-12(2)15(10-19-23)18(26)22-7-8-24-14(11-22)9-16(21-24)17(25)20-13-4-5-13/h9-10,13H,3-8,11H2,1-2H3,(H,20,25)
• InChIKey: CEXWMRUPEKWPRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6044858
• LogD (pH = 7.4): 0.6045299
• Log P: 0.6045306
• 摩尔折射率: 120.4943 cm^3
• 极化性: 36.08106 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.42
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5