N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 631362
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(NCc1nncn1C1CCCCC1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H22N6O3/c22-13(7-6-11-14(23)19-15(24)18-11)16-8-12-20-17-9-21(12)10-4-2-1-3-5-10/h9-11H,1-8H2,(H,16,22)(H2,18,19,23,24)
• InChIKey: CZHBGTJKPMOKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.63211
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0763526
• LogD (pH = 7.4): -1.0787188
• Log P: -1.076209
• 摩尔折射率: 86.0708 cm^3
• 极化性: 32.425266 Å^3
• 极化表面积: 118.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.07
• 极化表面积: 118.01 Å^2