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

• ChemBase编号: 508535
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: n1n(cc(n1)CN1Cc2c(nc(nc2)c2ccccc2)C1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H18N6/c1-3-7-16(8-4-1)21-22-11-17-12-26(15-20(17)23-21)13-18-14-27(25-24-18)19-9-5-2-6-10-19/h1-11,14H,12-13,15H2
• InChIKey: AHDXWDHJUMETLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5958025
• LogD (pH = 7.4): 3.6222885
• Log P: 3.6226368
• 摩尔折射率: 115.5176 cm^3
• 极化性: 40.957954 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.95
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4