2-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 339844
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)Nc2c(nn(c2)CC)C)CCCC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N1CCCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H24N6O/c1-3-24-12-16(13(2)23-24)22-19(26)25-11-7-6-10-17(25)18-20-14-8-4-5-9-15(14)21-18/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: YWVJHVBMZUNGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-3-methylpyrazol-4-yl)piperidine-1-carboxamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.964324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2798858
• LogD (pH = 7.4): 2.3853693
• Log P: 2.387021
• 摩尔折射率: 112.372 cm^3
• 极化性: 39.06055 Å^3
• 极化表面积: 78.84 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: 2.15
• LOG S: -3.61
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3