2-methyl-1-{1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 744747
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CC(N2C(C)CCCC2)C1)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N5O/c1-11-7-15(18(19,20)21)26-16(22-11)8-14(23-26)17(27)24-9-13(10-24)25-6-4-3-5-12(25)2/h7-8,12-13H,3-6,9-10H2,1-2H3
• InChIKey: QJQZAXOGHWJKNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azetidin-3-yl}piperidine
• 别名: 5-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36335993
• LogD (pH = 7.4): 2.0340476
• Log P: 2.439863
• 摩尔折射率: 104.9972 cm^3
• 极化性: 34.803253 Å^3
• 极化表面积: 53.74 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: 0.9
• LOG S: -2.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3