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

• ChemBase编号: 616080
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)NC1CC1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C15H21N7O/c1-2-21-14(16-10-17-21)9-20-5-6-22-12(8-20)7-13(19-22)15(23)18-11-3-4-11/h7,10-11H,2-6,8-9H2,1H3,(H,18,23)
• InChIKey: AXGBHLHHIJUCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1679535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09553372
• LogD (pH = 7.4): -0.08760413
• Log P: -0.08750202
• 摩尔折射率: 108.9926 cm^3
• 极化性: 32.028988 Å^3
• 极化表面积: 80.87 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: -0.22
• LOG S: -2.63
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5