1-(difluoromethyl)-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 853662
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C16H17F2N3O2/c1-23-12-5-2-4-11(10-12)13-6-3-9-20(13)15(22)14-7-8-19-21(14)16(17)18/h2,4-5,7-8,10,13,16H,3,6,9H2,1H3
• InChIKey: RCVADJYZXUPMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrazole
• 别名: 1-(difluoromethyl)-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5782206
• LogD (pH = 7.4): 2.578224
• Log P: 2.578224
• 摩尔折射率: 92.0066 cm^3
• 极化性: 30.091576 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.06
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4