N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 647552
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1c(n[nH]c1)SCC(=O)NCC1CN(CC1)C1CCCCC1
• Canonical SMILES: O=C(CSc1n[nH]cn1)NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C15H25N5OS/c21-14(10-22-15-17-11-18-19-15)16-8-12-6-7-20(9-12)13-4-2-1-3-5-13/h11-13H,1-10H2,(H,16,21)(H,17,18,19)
• InChIKey: CILSTLUMKHJXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2-(1H-1,2,4-triazol-3-ylthio)acetamide

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: 9.034627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.109861
• LogD (pH = 7.4): -1.3654034
• Log P: 0.04997217
• 摩尔折射率: 91.159 cm^3
• 极化性: 34.5655 Å^3
• 极化表面积: 73.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.98
• 极化表面积: 73.91 Å^2