5-acetyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 724212
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C22H28N4O3/c1-16-6-3-4-7-18(16)13-25(15-20-8-5-11-29-20)22(28)21-12-19-14-24(17(2)27)9-10-26(19)23-21/h3-4,6-7,12,20H,5,8-11,13-15H2,1-2H3
• InChIKey: GTUMQPLCLWGNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-(2-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6581986
• LogD (pH = 7.4): 1.6581994
• Log P: 1.6581994
• 摩尔折射率: 122.0921 cm^3
• 极化性: 42.04874 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5