1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 749262
• 分子式: C21H18ClFN6O
• 平均质量: 424.8586232
• 单一同位素质量: 424.12146513
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18ClFN6O/c1-28(12-17-10-19(25-24-17)14-5-3-2-4-6-14)21(30)20-13-29(27-26-20)11-15-7-8-16(23)9-18(15)22/h2-10,13H,11-12H2,1H3,(H,24,25)
• InChIKey: PJZRNQWXAIPARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8525994
• LogD (pH = 7.4): 3.8526149
• Log P: 3.852648
• 摩尔折射率: 124.2435 cm^3
• 极化性: 43.03019 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 3.4
• LOG S: -6.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6