1-[(3-chlorophenyl)methyl]-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 469422
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc(c1)Cl)Cc1cnccn1
• InChI: InChI=1S/C17H17ClN6O/c1-12(7-15-9-19-5-6-20-15)21-17(25)16-11-24(23-22-16)10-13-3-2-4-14(18)8-13/h2-6,8-9,11-12H,7,10H2,1H3,(H,21,25)
• InChIKey: TZUKHGXSRUCOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8330978
• LogD (pH = 7.4): 1.8330882
• Log P: 1.8331025
• 摩尔折射率: 105.2337 cm^3
• 极化性: 35.69198 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.47
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6