1-(1,3-thiazole-5-carbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 513687
• 分子式: C12H16N6O2S
• 平均质量: 308.35944
• 单一同位素质量: 308.10554478
• SMILES: N1(C(=O)c2scnc2)CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1scnc1)Cc1nn[nH]c1
• InChI: InChI=1S/C12H16N6O2S/c19-10-6-17(5-9-3-14-16-15-9)1-2-18(7-10)12(20)11-4-13-8-21-11/h3-4,8,10,19H,1-2,5-7H2,(H,14,15,16)
• InChIKey: HFVYPLKDVCTNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazole-5-carbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1,3-thiazole-5-carbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-(1,3-thiazol-5-ylcarbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.818462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1131121
• LogD (pH = 7.4): -1.009393
• Log P: -0.99149173
• 摩尔折射率: 78.0697 cm^3
• 极化性: 29.095142 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.48
• LOG S: -0.63
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3