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

• ChemBase编号: 569103
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nn2c(c1)CN(Cc1n(ncc1)c1ccccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccnn1c1ccccc1)NC1CC1
• InChI: InChI=1S/C20H22N6O/c27-20(22-15-6-7-15)19-12-18-14-24(10-11-25(18)23-19)13-17-8-9-21-26(17)16-4-2-1-3-5-16/h1-5,8-9,12,15H,6-7,10-11,13-14H2,(H,22,27)
• InChIKey: OSPOCEQXDYBUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.7470028
• 摩尔折射率: 115.0787 cm^3
• 极化性: 39.52199 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.167956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6203104
• LogD (pH = 7.4): 1.7451545

Provided by Chembridge

• Log P: 1.71
• LOG S: -3.3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1