N-(3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 862325
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n(c(c2)C)NC(=O)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-23-17(19-20-18(23)26)15-6-8-22(9-7-15)11-16-10-12(2)24(13(16)3)21-14(4)25/h10,15H,5-9,11H2,1-4H3,(H,20,26)(H,21,25)
• InChIKey: PVBNAZKLRLGIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(3-{[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)acetamide
• 别名: N-(3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.529191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6408184
• LogD (pH = 7.4): -0.96935725
• Log P: 0.31038263
• 摩尔折射率: 102.4846 cm^3
• 极化性: 38.024998 Å^3
• 极化表面积: 81.97 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 87.95 Å^2
• 可自由旋转的化学键: 5