6-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 716461
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: c12c(ncn(c1=O)CCCn1nc(nc1C)C)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCCn1nc(nc1C)C
• InChI: InChI=1S/C13H17N7O/c1-9-15-10(2)20(16-9)6-4-5-19-8-14-11-7-18(3)17-12(11)13(19)21/h7-8H,4-6H2,1-3H3
• InChIKey: JZGJTAXXIBFHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18118635
• LogD (pH = 7.4): -0.18025306
• Log P: -0.18024114
• 摩尔折射率: 102.4245 cm^3
• 极化性: 28.216276 Å^3
• 极化表面积: 81.2 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: -1.61
• LOG S: -1.23
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 4