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

• ChemBase编号: 362625
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C1(CC1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H21N5O2/c1-18(5-6-18)17(25)22-8-9-23-14(12-22)10-15(21-23)16(24)20-11-13-4-2-3-7-19-13/h2-4,7,10H,5-6,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: CDTNASFCPQCMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methylcyclopropanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(1-methylcyclopropanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-methylcyclopropyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.684153
• LogD (pH = 7.4): 0.70189154
• Log P: 0.7021229
• 摩尔折射率: 103.1206 cm^3
• 极化性: 35.024536 Å^3
• 极化表面积: 80.12 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: -0.79
• LOG S: -1.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4