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

• ChemBase编号: 679803
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H18F3N5O/c1-10-4-2-6-12-15(10)23-16(22-12)11-5-3-7-26(9-11)17(27)13-8-14(25-24-13)18(19,20)21/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,22,23)(H,24,25)
• InChIKey: PYLKVCPJQMYMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.339709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.765133
• LogD (pH = 7.4): 3.054579
• Log P: 3.107476
• 摩尔折射率: 94.131 cm^3
• 极化性: 35.200035 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: 2.09
• LOG S: -3.74
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3