1-(2-ethoxyethyl)-3-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 718071
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H24N6O2/c1-3-24-7-6-22-15(8-12(2)19-22)16(23)18-10-13-9-14-11-17-4-5-21(14)20-13/h8-9,17H,3-7,10-11H2,1-2H3,(H,18,23)
• InChIKey: AEMPIKSOFRFKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-3-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-3-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.717777
• LogD (pH = 7.4): -1.0493457
• Log P: -0.62274396
• 摩尔折射率: 113.3479 cm^3
• 极化性: 34.23977 Å^3
• 极化表面积: 86.0 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: 2
• Log P: -1.21
• LOG S: -1.9
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7