1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase编号: 696381
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(cn(c(c1)CN(CCc1c([nH]nc1C)C)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H24N4O/c1-11-16(12(2)18-17-11)6-7-19(4)10-15-8-14(13(3)21)9-20(15)5/h8-9H,6-7,10H2,1-5H3,(H,17,18)
• InChIKey: KAXOWXZVNIYQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-1-methyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC传统名: 1-[5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-1-methylpyrrol-3-yl]ethanone
• 别名: 1-(5-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.746061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91088784
• LogD (pH = 7.4): 0.81533825
• Log P: 1.3441012
• 摩尔折射率: 87.3327 cm^3
• 极化性: 32.27226 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.61
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6