N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 840672
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn2c(c1)CN(CC2)C(C)C)CC1CCCO1
• InChI: InChI=1S/C18H30N4O3/c1-14(2)20-6-7-22-15(12-20)11-17(19-22)18(23)21(8-10-24-3)13-16-5-4-9-25-16/h11,14,16H,4-10,12-13H2,1-3H3
• InChIKey: LPWGFRNNOSNMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-(2-methoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.021848325
• LogD (pH = 7.4): 0.8835359
• Log P: 0.91981804
• 摩尔折射率: 108.378 cm^3
• 极化性: 37.158226 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7