3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 429618
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H23N5O2/c1-3-5-13-10-14(20-19-13)17(24)22-8-4-6-12(11-22)15(23)16-18-7-9-21(16)2/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20)
• InChIKey: NRCNQMRQNQPCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 9.7684765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2215703
• LogD (pH = 7.4): 1.2358866
• Log P: 1.2379061
• 摩尔折射率: 91.6878 cm^3
• 极化性: 34.012466 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.77
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5