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

• ChemBase编号: 332066
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-24-6-3-7-25(9-8-24)17(26)16-11-14(22-23-16)12-27-15-5-2-4-13(10-15)18(19,20)21/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,22,23)
• InChIKey: ASDCPFAZMIOJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08502264
• LogD (pH = 7.4): 1.7792336
• Log P: 2.2330034
• 摩尔折射率: 96.0877 cm^3
• 极化性: 35.071995 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.99
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4