1-cyclobutanecarbonyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 792875
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-21-12(10-13(20-21)16(17,18)19)15(25)23-7-3-6-22(8-9-23)14(24)11-4-2-5-11/h10-11H,2-9H2,1H3
• InChIKey: UJOTWTIVEZPCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-1,4-diazepane
• 别名: 1-(cyclobutylcarbonyl)-4-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2411362
• LogD (pH = 7.4): 1.2411368
• Log P: 1.2411368
• 摩尔折射率: 96.4993 cm^3
• 极化性: 31.208614 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3