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

• ChemBase编号: 400582
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C17H22N6O2/c1-11(24)22-5-6-23-14(10-22)8-16(20-23)17(25)21(2)9-13-7-15(19-18-13)12-3-4-12/h7-8,12H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: MGCPJAFBSUNMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2649465
• LogD (pH = 7.4): -0.2648261
• Log P: -0.26482445
• 摩尔折射率: 104.3045 cm^3
• 极化性: 34.52623 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.05
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4