(3R,4R)-3-cyclobutyl-4-methyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 520871
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CCC2)O)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c1-8-6-20(7-13(8,22)9-3-2-4-9)12(21)10-5-11(19-18-10)14(15,16)17/h5,8-9,22H,2-4,6-7H2,1H3,(H,18,19)/t8-,13+/m1/s1
• InChIKey: BCWRSOZZPYGWGM-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 8.336554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6448432
• LogD (pH = 7.4): 1.5991281
• Log P: 1.6454602
• 摩尔折射率: 73.8043 cm^3
• 极化性: 27.03141 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3