N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 659973
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCC2=CCCCC2)[nH]nnc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnn[nH]1)CCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-9-7-16(8-10-17)14-23(19(24)18-13-20-22-21-18)12-11-15-5-3-2-4-6-15/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,20,21,22)
• InChIKey: AKXWNYJZWMJYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-methoxybenzyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1270475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6671402
• LogD (pH = 7.4): 1.6250128
• Log P: 2.756668
• 摩尔折射率: 99.2005 cm^3
• 极化性: 36.81677 Å^3
• 极化表面积: 71.11 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: 3.08
• LOG S: -4.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7