N-[2-(morpholin-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 684017
• 分子式: C18H21F3N4O3
• 平均质量: 398.3795496
• 单一同位素质量: 398.15657521
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C18H21F3N4O3/c19-18(20,21)13-2-1-3-15(10-13)28-12-14-11-16(24-23-14)17(26)22-4-5-25-6-8-27-9-7-25/h1-3,10-11H,4-9,12H2,(H,22,26)(H,23,24)
• InChIKey: GUJBLHRLDDXKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-[2-(4-morpholinyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.113088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4084975
• LogD (pH = 7.4): 1.8830277
• Log P: 1.902392
• 摩尔折射率: 97.3691 cm^3
• 极化性: 35.832813 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7