1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 440716
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2cc(no2)C(=O)N2CC(Cn3cncc3)CCC2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H22N6O2/c1-13-15(9-20-22(13)2)17-8-16(21-26-17)18(25)24-6-3-4-14(11-24)10-23-7-5-19-12-23/h5,7-9,12,14H,3-4,6,10-11H2,1-2H3
• InChIKey: NAAVXIALIILPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-3-(imidazol-1-ylmethyl)piperidine
• 别名: 1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.100850925
• LogD (pH = 7.4): 0.56514865
• Log P: 0.6335278
• 摩尔折射率: 109.1583 cm^3
• 极化性: 37.196804 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.89
• LOG S: -2.33
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4