4-chloro-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 477324
• 分子式: C17H12ClF3N4O2
• 平均质量: 396.7509896
• 单一同位素质量: 396.06008798
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1n[nH]cc1Cl)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12ClF3N4O2/c18-13-9-24-25-14(13)15(26)23-8-10-3-2-6-22-16(10)27-12-5-1-4-11(7-12)17(19,20)21/h1-7,9H,8H2,(H,23,26)(H,24,25)
• InChIKey: CABRHMGPANRCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.215444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8208866
• LogD (pH = 7.4): 3.8144972
• Log P: 3.8210351
• 摩尔折射率: 93.137 cm^3
• 极化性: 34.026054 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.12
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5