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

• ChemBase编号: 514886
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: n1(C2CN(C2)Cc2cc(OCC(CN3CCOCC3)O)ccc2)nc(cc1C)C
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C22H32N4O3/c1-17-10-18(2)26(23-17)20-13-25(14-20)12-19-4-3-5-22(11-19)29-16-21(27)15-24-6-8-28-9-7-24/h3-5,10-11,20-21,27H,6-9,12-16H2,1-2H3
• InChIKey: SKPGIKLNUCRIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95694697
• LogD (pH = 7.4): 1.2371148
• Log P: 1.375535
• 摩尔折射率: 124.5548 cm^3
• 极化性: 44.013027 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.53
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8