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

• ChemBase编号: 661953
• 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)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H18F3N5O/c1-10-3-2-4-12-15(10)23-16(22-12)11-5-7-26(8-6-11)17(27)13-9-14(25-24-13)18(19,20)21/h2-4,9,11H,5-8H2,1H3,(H,22,23)(H,24,25)
• InChIKey: LFOZJOKDLCTGOT-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-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.340375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5955095
• LogD (pH = 7.4): 2.8983161
• Log P: 2.9515686
• 摩尔折射率: 94.285 cm^3
• 极化性: 35.200104 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: 2.04
• LOG S: -3.69
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3