N,N-diethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 515954
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn2c1nc(C)cc2C(F)(F)F)CC
• InChI: InChI=1S/C17H22F3N5O/c1-4-23(5-2)12-6-7-24(10-12)16(26)13-9-21-25-14(17(18,19)20)8-11(3)22-15(13)25/h8-9,12H,4-7,10H2,1-3H3
• InChIKey: VGMKNCXNRGGUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Log P: 1.5606471
• 摩尔折射率: 103.171 cm^3
• 极化性: 33.688236 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.78401
• LogD (pH = 7.4): -0.39473957

Provided by Chembridge

• Log P: -0.49
• LOG S: -2.79
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0