(4-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 741098
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H23ClN4O2/c1-12-16(11-22-7-8-23-15(9-19)10-22)17(21(2)20-12)24-14-5-3-13(18)4-6-14/h3-6,15H,7-11,19H2,1-2H3
• InChIKey: DSJNXKOXQQYQES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4127833
• LogD (pH = 7.4): -0.29554844
• Log P: 1.7117785
• 摩尔折射率: 105.089 cm^3
• 极化性: 36.921955 Å^3
• 极化表面积: 65.54 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: 1.79
• LOG S: -2.28
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5