N-(3-{[3-(4-ethyl-1-methyl-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: 610525
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(n(c(c2)C)NC(=O)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-24-18(21-22(5)19(24)27)16-8-7-9-23(11-16)12-17-10-13(2)25(14(17)3)20-15(4)26/h10,16H,6-9,11-12H2,1-5H3,(H,20,26)
• InChIKey: WNQZTLUHEXVPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[3-(4-ethyl-1-methyl-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-{[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)acetamide
• 别名: N-(3-{[3-(4-ethyl-1-methyl-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: 13.82546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5763856
• LogD (pH = 7.4): 0.17987023
• Log P: 0.83174217
• 摩尔折射率: 107.2273 cm^3
• 极化性: 39.861076 Å^3
• 极化表面积: 73.18 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: 1
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 77.09 Å^2
• 可自由旋转的化学键: 5