N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 657963
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H17N5O2/c20-12-7-9(16-8-17-12)5-6-15-14(21)13-10-3-1-2-4-11(10)18-19-13/h7-8H,1-6H2,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: QUZBBSDPGCRSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.426981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.22634435
• LogD (pH = 7.4): -0.22976832
• Log P: -0.22616565
• 摩尔折射率: 79.4825 cm^3
• 极化性: 28.538399 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.56
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4