N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 450628
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c1(c2c3c([nH]cn3)ncn2)cn(nc1)CC(=O)Nc1n(ncc1)CC1CC1
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H17N9O/c27-14(24-13-3-4-22-26(13)6-11-1-2-11)8-25-7-12(5-23-25)15-16-17(20-9-18-15)21-10-19-16/h3-5,7,9-11H,1-2,6,8H2,(H,24,27)(H,18,19,20,21)
• InChIKey: HRXAWKOGHZEKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(cyclopropylmethyl)pyrazol-3-yl]-2-[4-(9H-purin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.179801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37030602
• LogD (pH = 7.4): 0.37367937
• Log P: 0.374405
• 摩尔折射率: 119.7136 cm^3
• 极化性: 37.829365 Å^3
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 6