{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 373185
• 分子式: C14H17ClN6O
• 平均质量: 320.77738
• 单一同位素质量: 320.11523687
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C14H17ClN6O/c1-9-6-11(19-22-9)13-10(14(15)21(3)18-13)7-20(2)8-12-16-4-5-17-12/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: LSFVXLPMFKEYKS-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}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5690455
• LogD (pH = 7.4): 1.2917283
• Log P: 1.3237603
• 摩尔折射率: 96.1883 cm^3
• 极化性: 32.99205 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 0.59
• LOG S: -1.03
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5