1-({4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 694169
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C[C@H](CC2)F)cc1
• Canonical SMILES: F[C@H]1CCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H20FN3O/c1-12-9-13(2)21(19-12)10-14-3-5-15(6-4-14)17(22)20-8-7-16(18)11-20/h3-6,9,16H,7-8,10-11H2,1-2H3/t16-/m0/s1
• InChIKey: FKQKPCWLSNUKGH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({4-[(3S)-3-fluoropyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethylpyrazole
• 别名: 1-(4-{[(3S)-3-fluoro-1-pyrrolidinyl]carbonyl}benzyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9009265
• LogD (pH = 7.4): 1.9036596
• Log P: 1.9036945
• 摩尔折射率: 95.3538 cm^3
• 极化性: 31.185694 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3