N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 410314
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H14F3N5O/c1-23(15(25)13-9-14(22-21-13)16(17,18)19)10-11-4-2-5-12(8-11)24-7-3-6-20-24/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: PMDITPNWNRBVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.33831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.568742
• LogD (pH = 7.4): 2.523258
• Log P: 2.569414
• 摩尔折射率: 87.0707 cm^3
• 极化性: 31.453697 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5