N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 364490
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(ncnn1C)C(NC(=O)c1ncc[nH]1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1[nH]ccn1)C
• InChI: InChI=1S/C12H18N6O/c1-8(2)6-9(11-15-7-16-18(11)3)17-12(19)10-13-4-5-14-10/h4-5,7-9H,6H2,1-3H3,(H,13,14)(H,17,19)
• InChIKey: LOPDPHGPPDHSBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.850835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6660695
• LogD (pH = 7.4): 0.666982
• Log P: 0.6684914
• 摩尔折射率: 82.6497 cm^3
• 极化性: 26.5239 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.48
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5