1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 790706
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H23N5O/c1-4-13-11(2)14(19-18-13)16(22)21-8-5-12(6-9-21)15-17-7-10-20(15)3/h7,10,12H,4-6,8-9H2,1-3H3,(H,18,19)
• InChIKey: FZGKYTZQVSQCDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.711998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6427198
• LogD (pH = 7.4): 1.3060682
• Log P: 1.3387237
• 摩尔折射率: 86.8427 cm^3
• 极化性: 32.006107 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: -0.07
• LOG S: -2.65
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3