1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 595714
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cn(nc1)C)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cc1)C(CN1CCOCC1)O
• InChI: InChI=1S/C16H21N3O2/c1-18-11-15(10-17-18)13-2-4-14(5-3-13)16(20)12-19-6-8-21-9-7-19/h2-5,10-11,16,20H,6-9,12H2,1H3
• InChIKey: RTFQBBSNAZSORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(1-methylpyrazol-4-yl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.070795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19462036
• LogD (pH = 7.4): 1.0399525
• Log P: 1.1408926
• 摩尔折射率: 93.6773 cm^3
• 极化性: 33.004898 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.17
• LOG S: -1.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4