2-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 824966
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c([nH]c2c1cc(C(=O)NC(Cc1[nH]nc(c1)C)C)cc2)C
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc([nH]2)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H19N5O/c1-9(6-13-7-10(2)20-21-13)17-16(22)12-4-5-14-15(8-12)19-11(3)18-14/h4-5,7-9H,6H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: FUTUQTMMBVPKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211669
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.723298
• LogD (pH = 7.4): 1.0081015
• Log P: 1.0134482
• 摩尔折射率: 85.4375 cm^3
• 极化性: 32.925755 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.14
• LOG S: -2.34
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4