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

• ChemBase编号: 703380
• 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(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23ClN6O/c1-10-8-15(22-25-10)16-14(17(18)24(5)21-16)9-23(4)7-6-13-11(2)19-20-12(13)3/h8H,6-7,9H2,1-5H3,(H,19,20)
• InChIKey: BTZICBUKCKLUJL-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}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15416422
• LogD (pH = 7.4): 1.6086147
• Log P: 2.2928405
• 摩尔折射率: 112.0901 cm^3
• 极化性: 38.265724 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 1.99
• LOG S: -2.54
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6