1-(5-methyl-1H-pyrazole-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 614101
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C18H19F3N4O2/c1-12-9-15(23-22-12)17(27)24-6-5-16(26)25(8-7-24)11-13-3-2-4-14(10-13)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3,(H,22,23)
• InChIKey: BOIVHUVDNRDTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1H-pyrazole-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-methyl-1H-pyrazole-3-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.897501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9470291
• LogD (pH = 7.4): 1.9469013
• Log P: 1.9470361
• 摩尔折射率: 94.4118 cm^3
• 极化性: 34.05751 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3