N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 601042
• 分子式: C19H21N9O
• 平均质量: 391.42974
• 单一同位素质量: 391.18690634
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)Cn1ncc(c2c3c([nH]cn3)ncn2)c1
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H21N9O/c1-12-6-15(28(26-12)14-4-2-3-5-14)25-16(29)9-27-8-13(7-24-27)17-18-19(22-10-20-17)23-11-21-18/h6-8,10-11,14H,2-5,9H2,1H3,(H,25,29)(H,20,21,22,23)
• InChIKey: MRIYTKZBMZSBQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.179761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0752927
• LogD (pH = 7.4): 1.0791644
• Log P: 1.0798998
• 摩尔折射率: 128.7763 cm^3
• 极化性: 41.426678 Å^3
• 极化表面积: 119.2 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.26
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 5