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

• ChemBase编号: 507470
• 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)NCc1nc2c([nH]1)cccc2C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C14H15N5O/c1-8-4-3-5-10-13(8)17-12(16-10)7-15-14(20)11-6-9(2)18-19-11/h3-6H,7H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: YOPOVBAWCIBTOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866148
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.76898205
• LogD (pH = 7.4): 0.99505705
• Log P: 1.0004365
• 摩尔折射率: 76.0808 cm^3
• 极化性: 29.248724 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.74
• LOG S: -1.8
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3