5-[1-(methoxymethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 716883
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)C1(CC1)COC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: COCC1(CC1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O3/c1-27-13-19(5-6-19)18(26)23-8-9-24-15(12-23)10-16(22-24)17(25)21-11-14-4-2-3-7-20-14/h2-4,7,10H,5-6,8-9,11-13H2,1H3,(H,21,25)
• InChIKey: ICJXSQXBCAVJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[1-(methoxymethyl)cyclopropanecarbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[1-(methoxymethyl)cyclopropyl]carbonyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.90125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.046508625
• LogD (pH = 7.4): 0.064246915
• Log P: 0.06447829
• 摩尔折射率: 109.6465 cm^3
• 极化性: 37.580715 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.69
• LOG S: -0.46
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6