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

• ChemBase编号: 428040
• 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(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H18ClFN6O/c1-27(12-15-3-7-18(8-4-15)29-10-2-9-24-29)21(30)20-14-28(26-25-20)13-16-5-6-17(23)11-19(16)22/h2-11,14H,12-13H2,1H3
• InChIKey: DDYGCZDQFSHLKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9855268
• LogD (pH = 7.4): 3.9855833
• Log P: 3.985584
• 摩尔折射率: 124.4263 cm^3
• 极化性: 42.37931 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 3.26
• LOG S: -5.33
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6