N-(pyrrolidin-3-yl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 670041
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1CCNC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)NC1CNCC1
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)10-2-1-3-13(6-10)25-9-12-7-14(23-22-12)15(24)21-11-4-5-20-8-11/h1-3,6-7,11,20H,4-5,8-9H2,(H,21,24)(H,22,23)
• InChIKey: WQLHUUZDIQVAFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.587538
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5464878
• LogD (pH = 7.4): -1.1165999
• Log P: 0.6485125
• 摩尔折射率: 85.5665 cm^3
• 极化性: 31.444242 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6