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

• ChemBase编号: 445089
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1onc(c1)c1ccncc1)C)Cl)C
• InChI: InChI=1S/C17H20ClN5O/c1-4-15-14(17(18)23(3)20-15)11-22(2)10-13-9-16(21-24-13)12-5-7-19-8-6-12/h5-9H,4,10-11H2,1-3H3
• InChIKey: APPZHNSTBNFAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3889452
• LogD (pH = 7.4): 2.2790709
• Log P: 2.3178868
• 摩尔折射率: 106.0678 cm^3
• 极化性: 37.080784 Å^3
• 极化表面积: 59.98 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: 1.76
• LOG S: -2.22
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6