4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)morpholine

• ChemBase编号: 313677
• 分子式: C12H20ClN3O2
• 平均质量: 273.7591
• 单一同位素质量: 273.12440458
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H20ClN3O2/c1-9-12(13)11(15-14-9)8-16-4-6-18-10(7-16)3-5-17-2/h10H,3-8H2,1-2H3,(H,14,15)
• InChIKey: PHQLOPLGRHDNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)morpholine
• IUPAC传统名: 4-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-(2-methoxyethyl)morpholine
• 别名: 4-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-(2-methoxyethyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.74329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5371932
• LogD (pH = 7.4): 0.72547746
• Log P: 0.7284934
• 摩尔折射率: 72.2155 cm^3
• 极化性: 27.758787 Å^3
• 极化表面积: 50.38 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: 1
• Log P: 0.8
• LOG S: -0.87
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5