2-(4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 849403
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CC(C1)Oc1cccc(c1)OC)C
• InChI: InChI=1S/C18H25N3O3/c1-13-18(14(2)21(19-13)7-8-22)12-20-10-17(11-20)24-16-6-4-5-15(9-16)23-3/h4-6,9,17,22H,7-8,10-12H2,1-3H3
• InChIKey: KRTRPPBCHMNOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36779773
• LogD (pH = 7.4): 1.3123586
• Log P: 1.3579526
• 摩尔折射率: 104.2542 cm^3
• 极化性: 35.83617 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.58
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7