N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 519630
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H27N7O/c28-20(18-15-26(24-23-18)14-11-16-7-2-1-3-8-16)21-12-6-13-27-19-10-5-4-9-17(19)22-25-27/h4-5,9-10,15-16H,1-3,6-8,11-14H2,(H,21,28)
• InChIKey: GYWPYXSVVRTKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2746835
• LogD (pH = 7.4): 3.27467
• Log P: 3.274688
• 摩尔折射率: 129.515 cm^3
• 极化性: 41.58638 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.19
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8