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

• ChemBase编号: 365571
• 分子式: C24H22F3N5O
• 平均质量: 453.4595896
• 单一同位素质量: 453.17764501
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(n4nccc4)cc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H22F3N5O/c1-16-29-21-15-18(24(25,26)27)5-8-22(21)32(16)20-9-13-30(14-10-20)23(33)17-3-6-19(7-4-17)31-12-2-11-28-31/h2-8,11-12,15,20H,9-10,13-14H2,1H3
• InChIKey: OGQHPBOAWLKEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1510563
• LogD (pH = 7.4): 3.66382
• Log P: 3.6777866
• 摩尔折射率: 119.0341 cm^3
• 极化性: 45.331154 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -7.7
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3