(3S,4R)-3-ethyl-4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-ol

• ChemBase编号: 691052
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)C
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2/c1-4-11-9-23(6-5-16(11,3)26)15(25)12-8-14-21-10(2)7-13(17(18,19)20)24(14)22-12/h7-8,11,26H,4-6,9H2,1-3H3/t11-,16+/m0/s1
• InChIKey: HUSFCLIRVJXWSB-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7885631
• LogD (pH = 7.4): 1.7885636
• Log P: 1.7885636
• 摩尔折射率: 100.096 cm^3
• 极化性: 32.86158 Å^3
• 极化表面积: 70.73 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: 1
• Log P: 0.68
• LOG S: -2.48
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2