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

• ChemBase编号: 759758
• 分子式: C16H22ClN7O
• 平均质量: 363.84518
• 单一同位素质量: 363.15743604
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1c(Cl)n(nc1c1noc(c1)C)C)C
• InChI: InChI=1S/C16H22ClN7O/c1-5-6-24-10-18-19-14(24)9-22(3)8-12-15(20-23(4)16(12)17)13-7-11(2)25-21-13/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: YFUPRYCKSQALAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2340069
• LogD (pH = 7.4): 1.4624645
• Log P: 1.466315
• 摩尔折射率: 110.5738 cm^3
• 极化性: 37.563755 Å^3
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.05
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 7