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

• ChemBase编号: 767030
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)n(nc(c1)c1sccc1)C
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H23N5OS/c1-22-17(13-16(21-22)18-6-4-12-26-18)19(25)24-9-3-2-5-15(24)7-10-23-11-8-20-14-23/h4,6,8,11-15H,2-3,5,7,9-10H2,1H3
• InChIKey: FUFRGVRLWYSJOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7735127
• LogD (pH = 7.4): 2.237688
• Log P: 2.306343
• 摩尔折射率: 113.9829 cm^3
• 极化性: 39.925163 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5