1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 783655
• 分子式: C12H18F2N4O2
• 平均质量: 288.2937264
• 单一同位素质量: 288.13978228
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C12H18F2N4O2/c1-16(2)7-12(20)4-6-17(8-12)10(19)9-3-5-18(15-9)11(13)14/h3,5,11,20H,4,6-8H2,1-2H3
• InChIKey: JNHHFQUIGMEIHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.9826355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9837961
• LogD (pH = 7.4): -1.3858838
• Log P: 0.21221995
• 摩尔折射率: 80.2377 cm^3
• 极化性: 25.770344 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -2.35
• LOG S: -0.61
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4