(3R,4R)-3-cyclobutyl-4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 789817
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-10-8-24(9-17(10,27)12-4-3-5-12)16(26)13-7-22-25-14(18(19,20)21)6-11(2)23-15(13)25/h6-7,10,12,27H,3-5,8-9H2,1-2H3/t10-,17+/m1/s1
• InChIKey: ASGSCYRKFQDJDG-QGHHPUGFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7665198
• LogD (pH = 7.4): 1.7665228
• Log P: 1.7665229
• 摩尔折射率: 102.796 cm^3
• 极化性: 33.975624 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: -0.37
• LOG S: -2.98
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3