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

• ChemBase编号: 423806
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18N8O2/c1-9-3-12-14(4-10(9)2)25(8-19-12)7-11-5-13(22-21-11)16(26)18-6-15-20-17(27)24-23-15/h3-5,8H,6-7H2,1-2H3,(H,18,26)(H,21,22)(H2,20,23,24,27)
• InChIKey: MIZISXZNMNALKD-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-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.19636
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.47243243
• LogD (pH = 7.4): 0.9747292
• Log P: 1.0603184
• 摩尔折射率: 98.3347 cm^3
• 极化性: 37.082516 Å^3
• 极化表面积: 129.09 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: 5
• 质子供体: 4
• Log P: -1.25
• LOG S: -2.11
• 极化表面积: 137.14 Å^2
• 可自由旋转的化学键: 5