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

• ChemBase编号: 613489
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-4-11(14-7-8-17-21(14)3)20-16(22)15-18-12-6-5-10(2)9-13(12)19-15/h5-9,11H,4H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: AYVKDTMYYGIEND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.083187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2355192
• LogD (pH = 7.4): 2.2283978
• Log P: 2.2362185
• 摩尔折射率: 95.7983 cm^3
• 极化性: 32.935284 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.15
• 极化表面积: 75.6 Å^2