1-{1-tert-butyl-3-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 599334
• 分子式: C17H20Cl2N4O
• 平均质量: 367.2729
• 单一同位素质量: 366.10141664
• SMILES: C1(c2n(nc(n2)Cc2c(Cl)cccc2Cl)C(C)(C)C)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1C(C)(C)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H20Cl2N4O/c1-16(2,3)23-15(17(7-8-17)14(20)24)21-13(22-23)9-10-11(18)5-4-6-12(10)19/h4-6H,7-9H2,1-3H3,(H2,20,24)
• InChIKey: KTXMZRWIQURGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-tert-butyl-3-[(2,6-dichlorophenyl)methyl]-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-tert-butyl-5-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-[1-tert-butyl-3-(2,6-dichlorobenzyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.415952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9395387
• LogD (pH = 7.4): 3.939559
• Log P: 3.9395592
• 摩尔折射率: 106.7773 cm^3
• 极化性: 36.534023 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5