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

• ChemBase编号: 658086
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19F2N5O/c19-18(20)25-9-7-15(23-25)17(26)24-8-3-4-12(11-24)10-16-21-13-5-1-2-6-14(13)22-16/h1-2,5-7,9,12,18H,3-4,8,10-11H2,(H,21,22)
• InChIKey: IRFVILSJSGYXMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7221723
• LogD (pH = 7.4): 2.9532537
• Log P: 2.957287
• 摩尔折射率: 103.1156 cm^3
• 极化性: 35.48838 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4