3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 599245
• 分子式: C17H15F4N5O
• 平均质量: 381.3275128
• 单一同位素质量: 381.12127301
• SMILES: c1(nn(c(c1)C)CCNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H15F4N5O/c1-10-7-14(17(19,20)21)25-26(10)6-5-22-16(27)13-9-23-24-15(13)11-3-2-4-12(18)8-11/h2-4,7-9H,5-6H2,1H3,(H,22,27)(H,23,24)
• InChIKey: UAGRZTVFJGUUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.687582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2203102
• LogD (pH = 7.4): 3.218147
• Log P: 3.2203648
• 摩尔折射率: 102.4449 cm^3
• 极化性: 33.628643 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6