N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 830609
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1([nH]nc(c1)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H15N5O/c1-9-8-12(19-18-9)14(20)15-7-6-13-16-10-4-2-3-5-11(10)17-13/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: RHGXFHJWYBCTDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871734
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.49713296
• LogD (pH = 7.4): 0.71876913
• Log P: 0.72402793
• 摩尔折射率: 75.739 cm^3
• 极化性: 29.327206 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: 0.48
• LOG S: -1.57
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4