3-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-1-methylpyrrolidin-2-one

• ChemBase编号: 425917
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1(nnc(c1)c1cnc(nc1)C1CCCCC1)C1C(=O)N(CC1)C
• Canonical SMILES: CN1CCC(C1=O)n1nnc(c1)c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H22N6O/c1-22-8-7-15(17(22)24)23-11-14(20-21-23)13-9-18-16(19-10-13)12-5-3-2-4-6-12/h9-12,15H,2-8H2,1H3
• InChIKey: ALQQOVIWBPZJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-1-methylpyrrolidin-2-one
• IUPAC传统名: 3-[4-(2-cyclohexylpyrimidin-5-yl)-1,2,3-triazol-1-yl]-1-methylpyrrolidin-2-one
• 别名: 3-[4-(2-cyclohexylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6917338
• LogD (pH = 7.4): 1.6917545
• Log P: 1.6917547
• 摩尔折射率: 100.9154 cm^3
• 极化性: 35.36284 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.1
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3