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

• ChemBase编号: 787505
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: n1c(nc(c2c1CCC2)C)CCn1cnnc1
• Canonical SMILES: Cc1nc(CCn2cnnc2)nc2c1CCC2
• InChI: InChI=1S/C12H15N5/c1-9-10-3-2-4-11(10)16-12(15-9)5-6-17-7-13-14-8-17/h7-8H,2-6H2,1H3
• InChIKey: LBFBFYWPQAMNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44297358
• LogD (pH = 7.4): 0.44771823
• Log P: 0.44777906
• 摩尔折射率: 66.6616 cm^3
• 极化性: 24.009516 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.12
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3