N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 792155
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc2c(cn1)CCC2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCc1ncc2c(n1)CCC2)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-2-25-19(14-7-4-3-5-8-14)24-26(20(25)28)13-18(27)22-12-17-21-11-15-9-6-10-16(15)23-17/h3-5,7-8,11H,2,6,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: AUYMFXFVYAKGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)acetamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.630934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.800144
• LogD (pH = 7.4): 2.8001637
• Log P: 2.8001664
• 摩尔折射率: 104.4266 cm^3
• 极化性: 39.225697 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.33
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6