4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(diphenylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 708601
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C26H30N4O/c31-26(29-17-16-23(18-29)20-10-4-1-5-11-20)24-19-30(28-27-24)25(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,19-20,23,25H,1,4-5,10-11,16-18H2
• InChIKey: MYCCUJCJLWFEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(diphenylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(diphenylmethyl)-1,2,3-triazole
• 别名: 4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1-(diphenylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.585124
• LogD (pH = 7.4): 5.585124
• Log P: 5.585124
• 摩尔折射率: 133.8766 cm^3
• 极化性: 47.007614 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -7.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5