1-(5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 751681
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(cn(c(c1)CN1CC(c2c(cn[nH]2)CC)CCC1)C)C(=O)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C18H26N4O/c1-4-14-9-19-20-18(14)15-6-5-7-22(11-15)12-17-8-16(13(2)23)10-21(17)3/h8-10,15H,4-7,11-12H2,1-3H3,(H,19,20)
• InChIKey: UZGSFIBUWVTPMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.298601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18346308
• LogD (pH = 7.4): 1.5518516
• Log P: 2.1128187
• 摩尔折射率: 94.5074 cm^3
• 极化性: 35.30652 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.0
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5