3-(3-methoxyphenyl)-N-[(2,3,4-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 524099
• 分子式: C18H14F3N3O2
• 平均质量: 361.3178696
• 单一同位素质量: 361.10381136
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1c(c(c(cc1)F)F)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H14F3N3O2/c1-26-12-4-2-3-10(7-12)17-13(9-23-24-17)18(25)22-8-11-5-6-14(19)16(21)15(11)20/h2-7,9H,8H2,1H3,(H,22,25)(H,23,24)
• InChIKey: XXGMBWLFPAFLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(2,3,4-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[(2,3,4-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(2,3,4-trifluorobenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.733617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3796804
• LogD (pH = 7.4): 3.3777344
• Log P: 3.3797295
• 摩尔折射率: 90.2097 cm^3
• 极化性: 33.953926 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5