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

• ChemBase编号: 835458
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H27N5O/c1-14(2)23-13-15(12-20-23)18(24)22-10-5-4-6-16(22)7-8-17-19-9-11-21(17)3/h9,11-14,16H,4-8,10H2,1-3H3
• InChIKey: XZDDGWIYGFVKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.07767
• LogD (pH = 7.4): 1.7726017
• Log P: 1.811134
• 摩尔折射率: 106.0583 cm^3
• 极化性: 35.755352 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: 0.59
• LOG S: -2.11
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5