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

• ChemBase编号: 325800
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCNC)C
• Canonical SMILES: CNCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H19F3N4O2/c1-20-6-7-23(2)15(24)14-9-12(21-22-14)10-25-13-5-3-4-11(8-13)16(17,18)19/h3-5,8-9,20H,6-7,10H2,1-2H3,(H,21,22)
• InChIKey: LMTYLRRDWGQJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2004385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2189713
• LogD (pH = 7.4): -0.16706505
• Log P: 1.5778784
• 摩尔折射率: 87.8966 cm^3
• 极化性: 32.14185 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8