1-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 506688
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(C(=O)C(F)(F)F)CCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c1-3-10-9(2)11(19-18-10)12(22)20-5-4-6-21(8-7-20)13(23)14(15,16)17/h3-8H2,1-2H3,(H,18,19)
• InChIKey: CJOHGJNOYCTVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[4-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(trifluoroacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 11.706989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1069394
• LogD (pH = 7.4): 1.1070307
• Log P: 1.107053
• 摩尔折射率: 78.9512 cm^3
• 极化性: 28.23819 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.99
• LOG S: -2.47
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3