N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase编号: 329241
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1n(nc(c1)C)C)C)ncn2
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H21N7O/c1-10-7-13(22(4)21-10)8-17-15(24)6-5-14-11(2)20-16-18-9-19-23(16)12(14)3/h7,9H,5-6,8H2,1-4H3,(H,17,24)
• InChIKey: QTMPZFACUHGQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.96622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24538977
• LogD (pH = 7.4): 0.24622825
• Log P: 0.24623896
• 摩尔折射率: 113.9586 cm^3
• 极化性: 33.577507 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.29
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5