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

• ChemBase编号: 753338
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)C
• InChI: InChI=1S/C17H23ClN6O/c1-5-6-12-8-13(20-19-12)9-23(3)10-14-16(21-24(4)17(14)18)15-7-11(2)25-22-15/h7-8H,5-6,9-10H2,1-4H3,(H,19,20)
• InChIKey: QWFSHGFGZNGYOS-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)[(5-propyl-1H-pyrazol-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)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.307562
• LogD (pH = 7.4): 2.9046786
• Log P: 2.9213722
• 摩尔折射率: 111.3464 cm^3
• 极化性: 38.418617 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.85
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 7