4-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 520046
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C24H34N4O/c1-26-15-22(16-27-17-23(18-27)28-11-13-29-14-12-28)24(25-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-10,15,19,23H,2-6,11-14,16-18H2,1H3
• InChIKey: NXRRIRBTYBULKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-azetidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0645325
• LogD (pH = 7.4): 3.748623
• Log P: 4.1789536
• 摩尔折射率: 129.2547 cm^3
• 极化性: 47.146694 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.57
• LOG S: -3.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5