N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 565601
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H20N6O/c1-13-15-8-5-9-16(15)22-18(21-13)10-11-20-19(26)17-12-25(24-23-17)14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11H2,1H3,(H,20,26)
• InChIKey: GPJICJUUXQVJGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.632666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4005034
• LogD (pH = 7.4): 2.4008138
• Log P: 2.4008412
• 摩尔折射率: 98.9157 cm^3
• 极化性: 37.26314 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.51
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5