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

• ChemBase编号: 506385
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H21ClN6O/c1-4-25-13(3)15(12(2)22-25)9-20-18(26)17-11-24(23-21-17)10-14-7-5-6-8-16(14)19/h5-8,11H,4,9-10H2,1-3H3,(H,20,26)
• InChIKey: FNBIAZOSLXVGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6470418
• LogD (pH = 7.4): 2.6489384
• Log P: 2.648987
• 摩尔折射率: 124.3447 cm^3
• 极化性: 37.73649 Å^3
• 极化表面积: 77.63 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: 2.25
• LOG S: -5.58
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5