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

• ChemBase编号: 850604
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnn2c1nc(C)cc2C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O2/c1-8-5-12(15(16,17)18)23-13(21-8)9(6-20-23)14(24)22-4-3-10(19)11(7-22)25-2/h5-6,10-11H,3-4,7,19H2,1-2H3/t10-,11+/m1/s1
• InChIKey: VYGKAWZCMIZKAM-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.837214 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9199345
• LogD (pH = 7.4): -1.827347
• Log P: 0.04419444
• 摩尔折射率: 94.3182 cm^3

Provided by Chembridge

• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -2.05
• LOG S: -1.36