[2-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]dimethylamine

• ChemBase编号: 469943
• 分子式: C18H28ClN5O
• 平均质量: 365.90082
• 单一同位素质量: 365.19823822
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1c(Cl)n(nc1c1noc(c1)C)C)C
• InChI: InChI=1S/C18H28ClN5O/c1-13-11-16(21-25-13)17-15(18(19)23(4)20-17)12-24-9-6-5-7-14(24)8-10-22(2)3/h11,14H,5-10,12H2,1-4H3
• InChIKey: ZACAIOVESFCZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(1-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]dimethylamine
• 别名: 2-(1-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9233531
• LogD (pH = 7.4): 0.30210334
• Log P: 2.6333282
• 摩尔折射率: 113.9906 cm^3
• 极化性: 40.25265 Å^3
• 极化表面积: 50.33 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.35
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6