1-[(2-chlorophenyl)methyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 845244
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1c(n(nc1)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cnn(c1C)C
• InChI: InChI=1S/C16H17ClN6O/c1-11-13(8-19-22(11)2)7-18-16(24)15-10-23(21-20-15)9-12-5-3-4-6-14(12)17/h3-6,8,10H,7,9H2,1-2H3,(H,18,24)
• InChIKey: ZFLKYFWYYMCNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.609818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.160569
• LogD (pH = 7.4): 2.1607823
• Log P: 2.160809
• 摩尔折射率: 115.0046 cm^3
• 极化性: 34.14977 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.95
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5