5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 507039
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCCn1cnnc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCCn1cnnc1
• InChI: InChI=1S/C18H20N8O/c1-12-5-15-17(6-13(12)2)26(9-20-15)8-14-7-16(24-23-14)18(27)19-3-4-25-10-21-22-11-25/h5-7,9-11H,3-4,8H2,1-2H3,(H,19,27)(H,23,24)
• InChIKey: ANEZLXJQOTZQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.623729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27766
• LogD (pH = 7.4): 0.8182205
• Log P: 0.865323
• 摩尔折射率: 103.8849 cm^3
• 极化性: 38.39323 Å^3
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.83
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6