N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-(difluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 701033
• 分子式: C16H14ClF2N5O
• 平均质量: 365.7650664
• 单一同位素质量: 365.08549421
• SMILES: c1(n(ncc1)C(F)F)C(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C16H14ClF2N5O/c1-10-8-21-23(9-11-2-4-12(17)5-3-11)14(10)22-15(25)13-6-7-20-24(13)16(18)19/h2-8,16H,9H2,1H3,(H,22,25)
• InChIKey: SXJKFDCRHFFMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-(difluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(difluoromethyl)pyrazole-3-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-1-(difluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.458991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.698783
• LogD (pH = 7.4): 3.6988392
• Log P: 3.6988404
• 摩尔折射率: 112.9966 cm^3
• 极化性: 32.98655 Å^3
• 极化表面积: 64.74 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: 1.97
• LOG S: -3.55
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4