N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 333780
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1c(ncnc1)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cncnc1C)C
• InChI: InChI=1S/C14H20N6O2/c1-10-12(7-15-8-16-10)14(21)18-11(2)13-19-17-9-20(13)5-4-6-22-3/h7-9,11H,4-6H2,1-3H3,(H,18,21)
• InChIKey: RJXHIJFQBUYLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-4-methylpyrimidine-5-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.178521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2205697
• LogD (pH = 7.4): -1.2204379
• Log P: -1.2204356
• 摩尔折射率: 83.699 cm^3
• 极化性: 30.40024 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.05
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7