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

• ChemBase编号: 336899
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C22H24N6O/c1-16-18-10-5-11-19(18)25-21(24-16)12-13-23-22(29)20-15-28(27-26-20)14-6-9-17-7-3-2-4-8-17/h2-4,6-9,15H,5,10-14H2,1H3,(H,23,29)/b9-6+
• InChIKey: IHMWHHGZLPMHTQ-RMKNXTFCSA-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-[(2E)-3-phenylprop-2-en-1-yl]-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-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1822078
• LogD (pH = 7.4): 3.182523
• Log P: 3.1825464
• 摩尔折射率: 124.3886 cm^3
• 极化性: 41.945736 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.75
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7