4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 791214
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCOC(C1)C(F)(F)F)C)C
• InChI: InChI=1S/C16H20F3N5O2/c1-9-14(10(2)22(3)20-9)11-7-12(23(4)21-11)15(25)24-5-6-26-13(8-24)16(17,18)19/h7,13H,5-6,8H2,1-4H3
• InChIKey: BCPBSRQRODZMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 1,1',3',5'-tetramethyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2063032
• LogD (pH = 7.4): 1.2073166
• Log P: 1.2073295
• 摩尔折射率: 111.3143 cm^3
• 极化性: 33.327816 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.99
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3