1-{5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one

• ChemBase编号: 366454
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(cn(c(c1)CN(Cc1n[nH]c2c1CCC2)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H22N4O/c1-11(21)12-7-13(20(3)8-12)9-19(2)10-16-14-5-4-6-15(14)17-18-16/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
• InChIKey: FALBZTWXYTWCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1-methyl-1H-pyrrol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1-methylpyrrol-3-yl}ethanone
• 别名: 1-(1-methyl-5-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.293201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1200446
• LogD (pH = 7.4): 1.567654
• Log P: 1.5777596
• 摩尔折射率: 85.227 cm^3
• 极化性: 31.62104 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: 1.51
• LOG S: -1.57
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5