1-(cyclohexylmethyl)-N-(9H-fluoren-9-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 426148
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(21-15-27(26-25-21)14-16-8-2-1-3-9-16)24-22-19-12-6-4-10-17(19)18-11-5-7-13-20(18)22/h4-7,10-13,15-16,22H,1-3,8-9,14H2,(H,24,28)
• InChIKey: ZWSAKELARYKDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(9H-fluoren-9-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(9H-fluoren-9-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-9H-fluoren-9-yl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.777373
• LogD (pH = 7.4): 4.7773695
• Log P: 4.777373
• 摩尔折射率: 120.6401 cm^3
• 极化性: 42.84514 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4