3-(1H-imidazol-2-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 737559
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H19N5OS/c1-11-4-5-15(24-11)13-9-14(21-20-13)17(23)22-8-2-3-12(10-22)16-18-6-7-19-16/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OVUNDPUPELTMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.965959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6255431
• LogD (pH = 7.4): 2.3276
• Log P: 2.3817122
• 摩尔折射率: 94.2428 cm^3
• 极化性: 36.24395 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 0.48
• LOG S: -2.1
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3