(3R,4S)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 840412
• 分子式: C12H18F2N4O
• 平均质量: 272.2943264
• 单一同位素质量: 272.14486766
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C12H18F2N4O/c1-2-3-8-6-17(7-9(8)15)11(19)10-4-5-18(16-10)12(13)14/h4-5,8-9,12H,2-3,6-7,15H2,1H3/t8-,9-/m0/s1
• InChIKey: DMNGGPUMDNHATM-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4485426
• LogD (pH = 7.4): -0.45050326
• Log P: 1.5313858
• 摩尔折射率: 77.6049 cm^3
• 极化性: 25.072285 Å^3
• 极化表面积: 64.15 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: 1
• Log P: -0.54
• LOG S: -2.04
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4