N-cyclohexyl-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 527701
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)15-10-14(22-23-15)16(25)24(13-4-2-1-3-5-13)11-12-6-8-21-9-7-12/h6-10,13H,1-5,11H2,(H,22,23)
• InChIKey: VISHEOJQEUFKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.330614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9549701
• LogD (pH = 7.4): 3.016617
• Log P: 3.0651934
• 摩尔折射率: 87.5663 cm^3
• 极化性: 31.978544 Å^3
• 极化表面积: 61.88 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: 2.13
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5