N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-imidazole-2-carboxamide

• ChemBase编号: 445782
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)c1ncc[nH]1
• Canonical SMILES: CC(N(C(=O)c1ncc[nH]1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C12H17N5O/c1-9(2)17(8-10-6-15-16(3)7-10)12(18)11-13-4-5-14-11/h4-7,9H,8H2,1-3H3,(H,13,14)
• InChIKey: YGBAYVQRNFBYTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.811912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45367664
• LogD (pH = 7.4): 0.45438346
• Log P: 0.45602927
• 摩尔折射率: 80.0452 cm^3
• 极化性: 25.538956 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4