1-(2-methylphenyl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 707547
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c1-12-5-2-3-6-14(12)23-7-4-8-24(10-9-23)16(25)13-11-15(22-21-13)17(18,19)20/h2-3,5-6,11H,4,7-10H2,1H3,(H,21,22)
• InChIKey: DWQKHOIQJPAHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.338564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9434555
• LogD (pH = 7.4): 3.0227492
• Log P: 3.070743
• 摩尔折射率: 90.5516 cm^3
• 极化性: 32.092796 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3