1-{1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide

• ChemBase编号: 315167
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: C1(c2n(nc(n2)COCC)Cc2ccc(Cl)cc2)(CC1)C(=O)N
• Canonical SMILES: CCOCc1nn(c(n1)C1(CC1)C(=O)N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-2-23-10-13-19-15(16(7-8-16)14(18)22)21(20-13)9-11-3-5-12(17)6-4-11/h3-6H,2,7-10H2,1H3,(H2,18,22)
• InChIKey: WJPAKBSVHCUWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{2-[(4-chlorophenyl)methyl]-5-(ethoxymethyl)-1,2,4-triazol-3-yl}cyclopropane-1-carboxamide
• 别名: 1-[1-(4-chlorobenzyl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5000854
• LogD (pH = 7.4): 2.5000896
• Log P: 2.50009
• 摩尔折射率: 99.2596 cm^3
• 极化性: 33.579803 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.47
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7