1-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 429442
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H24FN3O/c1-16-13-17(2)27(25-16)15-18-5-3-6-20(14-18)23(28)26-12-4-7-22(26)19-8-10-21(24)11-9-19/h3,5-6,8-11,13-14,22H,4,7,12,15H2,1-2H3
• InChIKey: OXXKQOMFIVUBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-({3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-3,5-dimethylpyrazole
• 别名: 1-(3-{[2-(4-fluorophenyl)-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): 4.0844746
• LogD (pH = 7.4): 4.0872073
• Log P: 4.0872426
• 摩尔折射率: 120.2272 cm^3
• 极化性: 40.722775 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4