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

• ChemBase编号: 462192
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C19H23N5OS/c1-14-20-7-10-23(14)9-5-16-4-2-3-8-24(16)19(25)18-12-17(21-22-18)15-6-11-26-13-15/h6-7,10-13,16H,2-5,8-9H2,1H3,(H,21,22)
• InChIKey: GDMQIBQYIQPTFW-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-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 9.243365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2960654
• LogD (pH = 7.4): 2.0579712
• Log P: 2.2057443
• 摩尔折射率: 103.4235 cm^3
• 极化性: 39.920345 Å^3
• 极化表面积: 66.81 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: 0.83
• LOG S: -2.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5