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

• ChemBase编号: 447455
• 分子式: C18H21ClN6O
• 平均质量: 372.85194
• 单一同位素质量: 372.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN6O/c1-12-8-14(3)25(22-12)9-13(2)20-18(26)17-11-24(23-21-17)10-15-6-4-5-7-16(15)19/h4-8,11,13H,9-10H2,1-3H3,(H,20,26)
• InChIKey: SLKJCPFORHUQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7830396
• LogD (pH = 7.4): 2.7859497
• Log P: 2.786002
• 摩尔折射率: 123.4913 cm^3
• 极化性: 37.817543 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: 2.42
• LOG S: -5.26
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6