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

• ChemBase编号: 653196
• 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)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H19F2N5O/c1-11-3-2-4-13-15(11)22-16(21-13)12-5-8-24(9-6-12)17(26)14-7-10-25(23-14)18(19)20/h2-4,7,10,12,18H,5-6,8-9H2,1H3,(H,21,22)
• InChIKey: JGTREPAKNLOTBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8487067
• LogD (pH = 7.4): 3.1969306
• Log P: 3.2041533
• 摩尔折射率: 103.6587 cm^3
• 极化性: 35.414005 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3