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

• ChemBase编号: 363828
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1c[nH]nc1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C15H17N5O2/c1-20(15(21)10-8-16-17-9-10)6-5-14-18-12-4-3-11(22-2)7-13(12)19-14/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: PISQEQUVIAMVBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9765215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2818254
• LogD (pH = 7.4): 0.7266946
• Log P: 0.73866147
• 摩尔折射率: 82.6299 cm^3
• 极化性: 31.925673 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.2
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5