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

• ChemBase编号: 426321
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-19-5-6-20-14(23)13-8-11(21-22-13)9-24-12-4-2-3-10(7-12)15(16,17)18/h2-4,7-8,19H,5-6,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: VNJUHAFXNRDSTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.467233
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4448644
• LogD (pH = 7.4): -0.40620545
• Log P: 0.9817709
• 摩尔折射率: 82.9999 cm^3
• 极化性: 30.329952 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 0.72
• LOG S: -2.31
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 8