2-(3-methyl-4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 613961
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(N2CCOCC2)C1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C14H24N4O2/c1-12-13(9-18(15-12)2-5-19)8-16-10-14(11-16)17-3-6-20-7-4-17/h9,14,19H,2-8,10-11H2,1H3
• InChIKey: MBHJLKWIWGLQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-{3-methyl-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.139939
• LogD (pH = 7.4): -0.7064957
• Log P: -0.527843
• 摩尔折射率: 89.1827 cm^3
• 极化性: 30.147776 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: -2.02
• LOG S: 0.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5