1-(difluoromethyl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 620237
• 分子式: C11H15F2N3O
• 平均质量: 243.2531064
• 单一同位素质量: 243.11831856
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(C(C)C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccnn1C(F)F)C(C)C
• InChI: InChI=1S/C11H15F2N3O/c1-4-7-15(8(2)3)10(17)9-5-6-14-16(9)11(12)13/h4-6,8,11H,1,7H2,2-3H3
• InChIKey: ULVCQLKEJLDVJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-isopropyl-N-(prop-2-en-1-yl)pyrazole-3-carboxamide
• 别名: N-allyl-1-(difluoromethyl)-N-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.050487
• LogD (pH = 7.4): 2.0504904
• Log P: 2.0504904
• 摩尔折射率: 72.0497 cm^3
• 极化性: 22.176096 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4