N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 594079
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1nn2c(n1)nccc2)C
• InChI: InChI=1S/C13H16N8O/c1-3-6-20-9-15-17-10(20)8-19(2)12(22)11-16-13-14-5-4-7-21(13)18-11/h4-5,7,9H,3,6,8H2,1-2H3
• InChIKey: XLTRTZXHKMJVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.040484723
• LogD (pH = 7.4): 0.04060108
• Log P: 0.04060256
• 摩尔折射率: 93.4175 cm^3
• 极化性: 29.117971 Å^3
• 极化表面积: 94.1 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: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.15
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 5