2-[2-(1H-imidazol-1-yl)ethyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 761781
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H27N5O/c1-3-9-23-15(2)17(13-20-23)18(24)22-10-5-4-6-16(22)7-11-21-12-8-19-14-21/h8,12-14,16H,3-7,9-11H2,1-2H3
• InChIKey: ANDGZTVUPAKIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1221387
• LogD (pH = 7.4): 1.5863544
• Log P: 1.6550099
• 摩尔折射率: 106.8736 cm^3
• 极化性: 35.758144 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.27
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6