1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 437126
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1(c(nnc1)SCC(=O)N1CCN(C2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)CSc1nncn1C
• InChI: InChI=1S/C15H25N5OS/c1-18-12-16-17-15(18)22-11-14(21)20-8-4-7-19(9-10-20)13-5-2-3-6-13/h12-13H,2-11H2,1H3
• InChIKey: CTKQNPRUFMFMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-cyclopentyl-4-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 18.727646
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4271624
• LogD (pH = 7.4): -0.68792564
• Log P: 0.49930745
• 摩尔折射率: 91.5344 cm^3
• 极化性: 34.488056 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4