3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 784455
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(nc[nH]1)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H21N5O/c1-3-11-7-18-19-14(11)12-5-4-6-20(8-12)15(21)13-10(2)16-9-17-13/h7,9,12H,3-6,8H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: FPBHCINIFBKESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.923081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4896312
• LogD (pH = 7.4): 0.618995
• Log P: 0.62110686
• 摩尔折射率: 82.3245 cm^3
• 极化性: 30.25086 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: 1.11
• LOG S: -2.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3