1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 513303
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCCC(C1)Cn1cncc1)Cl)C
• InChI: InChI=1S/C18H23ClN6O/c1-13-8-16(22-26-13)17-15(18(19)23(2)21-17)11-24-6-3-4-14(9-24)10-25-7-5-20-12-25/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3
• InChIKey: DGPNEFORFGYHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 1-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-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): -0.73945695
• LogD (pH = 7.4): 1.244171
• Log P: 2.0618367
• 摩尔折射率: 113.3856 cm^3
• 极化性: 39.541077 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.73
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5