N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 639649
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H17N5O2/c1-9(2)20-8-11(7-17-20)14(21)16-6-10-3-4-12-13(5-10)19-15(22)18-12/h3-5,7-9H,6H2,1-2H3,(H,16,21)(H2,18,19,22)
• InChIKey: UHVAWSDCRABUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.620765
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1454296
• LogD (pH = 7.4): 1.1454393
• Log P: 1.1454419
• 摩尔折射率: 96.6533 cm^3
• 极化性: 30.323097 Å^3
• 极化表面积: 88.05 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: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -3.75
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3