2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 524116
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H26N6O/c1-15-21-9-13-25(15)12-8-16-6-3-4-11-26(16)20(27)18-14-17(22-23-18)19-7-5-10-24(19)2/h5,7,9-10,13-14,16H,3-4,6,8,11-12H2,1-2H3,(H,22,23)
• InChIKey: JWNNSRBYGVBQRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.348681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73920375
• LogD (pH = 7.4): 1.502412
• Log P: 1.7521449
• 摩尔折射率: 105.8507 cm^3
• 极化性: 40.721207 Å^3
• 极化表面积: 71.74 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.43
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5