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

• ChemBase编号: 349060
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(cn(c(c1)CN(Cc1n(cnn1)CC)C)C)C(=O)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cc(cn1C)C(=O)C)C
• InChI: InChI=1S/C14H21N5O/c1-5-19-10-15-16-14(19)9-17(3)8-13-6-12(11(2)20)7-18(13)4/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: JIHWLYVRUPMDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896889
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.123632275
• LogD (pH = 7.4): -0.006661663
• Log P: -0.00494669
• 摩尔折射率: 81.2924 cm^3
• 极化性: 29.718699 Å^3
• 极化表面积: 55.95 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.57
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6