2-(3-{3-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 557867
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(c2c(n1)CCCC2)c1cc(c2nn(cc2)CCO)ccc1)N(C)C
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-25(2)21-22-19-9-4-3-8-17(19)20(23-21)16-7-5-6-15(14-16)18-10-11-26(24-18)12-13-27/h5-7,10-11,14,27H,3-4,8-9,12-13H2,1-2H3
• InChIKey: VBFMFNJHUNKDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]phenyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-{3-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]phenyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.399369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.952187
• LogD (pH = 7.4): 3.9664598
• Log P: 3.966645
• 摩尔折射率: 118.8794 cm^3
• 极化性: 42.8079 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.08
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5