N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 840736
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(c1[nH]nnc1)N(CCc1cc(c(cc1)OC)OC)C1CCCCC1
• Canonical SMILES: COc1cc(CCN(C(=O)c2cnn[nH]2)C2CCCCC2)ccc1OC
• InChI: InChI=1S/C19H26N4O3/c1-25-17-9-8-14(12-18(17)26-2)10-11-23(15-6-4-3-5-7-15)19(24)16-13-20-22-21-16/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: LYPVQZTZWSTYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1283216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5223176
• LogD (pH = 7.4): 1.4807638
• Log P: 2.61161
• 摩尔折射率: 100.1599 cm^3
• 极化性: 37.757107 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7