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

• ChemBase编号: 387990
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)Cn1cncn1
• InChI: InChI=1S/C19H22N8O/c1-12-4-16-18(5-13(12)2)26(11-21-16)8-15-6-17(25-24-15)19(28)23-14(3)7-27-10-20-9-22-27/h4-6,9-11,14H,7-8H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: WIAHYNGXJRWZLK-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-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2908521
• LogD (pH = 7.4): 1.8304651
• Log P: 1.8784841
• 摩尔折射率: 118.3135 cm^3
• 极化性: 40.22302 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: -0.05
• LOG S: -3.23
• 极化表面积: 106.31 Å^2
• 可自由旋转的化学键: 6