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

• ChemBase编号: 830438
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H18ClN5O/c1-11-14(16(17)22(3)19-11)10-21(2)9-13-7-15(20-23-13)12-5-4-6-18-8-12/h4-8H,9-10H2,1-3H3
• InChIKey: RIZHNHSHGYUFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67415965
• LogD (pH = 7.4): 1.5780746
• Log P: 1.617351
• 摩尔折射率: 101.4409 cm^3
• 极化性: 35.24317 Å^3
• 极化表面积: 59.98 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: 1.76
• LOG S: -2.12
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5