2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 841432
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16F3N5O/c18-17(19,20)14-8-13(23-24-14)16(26)25-7-3-4-10(9-25)15-21-11-5-1-2-6-12(11)22-15/h1-2,5-6,8,10H,3-4,7,9H2,(H,21,22)(H,23,24)
• InChIKey: NJRXILWOERVDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.339155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.394863
• LogD (pH = 7.4): 2.5447164
• Log P: 2.5940547
• 摩尔折射率: 89.0898 cm^3
• 极化性: 33.451855 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3