4-(4-chloro-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 819041
• 分子式: C16H15ClF3N3O2
• 平均质量: 373.7574096
• 单一同位素质量: 373.08048908
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)c(c[nH]n1)Cl
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O2/c17-13-8-21-22-14(13)15(24)23-4-5-25-12(9-23)7-10-2-1-3-11(6-10)16(18,19)20/h1-3,6,8,12H,4-5,7,9H2,(H,21,22)
• InChIKey: FXTDSKFYIIHIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(4-chloro-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.097876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2975554
• LogD (pH = 7.4): 3.296703
• Log P: 3.2975667
• 摩尔折射率: 87.136 cm^3
• 极化性: 31.950003 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.59
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4