N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 423708
• 分子式: C13H12ClFN4O
• 平均质量: 294.7119832
• 单一同位素质量: 294.06836692
• SMILES: C(=O)(N(Cc1c(F)cccc1Cl)C1CC1)c1[nH]nnc1
• Canonical SMILES: Fc1cccc(c1CN(C(=O)c1[nH]nnc1)C1CC1)Cl
• InChI: InChI=1S/C13H12ClFN4O/c14-10-2-1-3-11(15)9(10)7-19(8-4-5-8)13(20)12-6-16-18-17-12/h1-3,6,8H,4-5,7H2,(H,16,17,18)
• InChIKey: HEFVBQZMAKLHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.123258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9610996
• LogD (pH = 7.4): 0.9172726
• Log P: 2.0513318
• 摩尔折射率: 73.6967 cm^3
• 极化性: 27.013586 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4