4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 524301
• 分子式: C15H22F2N4O3
• 平均质量: 344.3569864
• 单一同位素质量: 344.16599702
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H22F2N4O3/c16-14(17)21-6-3-12(18-21)13(22)20-7-8-24-11-15(23,10-20)9-19-4-1-2-5-19/h3,6,14,23H,1-2,4-5,7-11H2
• InChIKey: GDXGGHOFSQCJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[1-(difluoromethyl)pyrazole-3-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6891732
• LogD (pH = 7.4): -1.0951563
• Log P: 0.5110822
• 摩尔折射率: 93.9568 cm^3
• 极化性: 31.272512 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.07
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4