1-(4-methyl-1H-imidazole-2-carbonyl)-4-(4-methyl-1H-pyrazol-3-yl)piperidine

• ChemBase编号: 561378
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C14H19N5O/c1-9-7-16-18-12(9)11-3-5-19(6-4-11)14(20)13-15-8-10(2)17-13/h7-8,11H,3-6H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: YAGXGBJUJVHHFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87846947
• LogD (pH = 7.4): 0.88027716
• Log P: 0.880361
• 摩尔折射率: 77.0696 cm^3
• 极化性: 28.420452 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.75
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2