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

• ChemBase编号: 706693
• 分子式: C13H19N7O2S
• 平均质量: 337.40066
• 单一同位素质量: 337.13209388
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC(C1)O)Cc1c[nH]nn1
• InChI: InChI=1S/C13H19N7O2S/c1-14-13-16-11(8-23-13)12(22)20-3-2-19(6-10(21)7-20)5-9-4-15-18-17-9/h4,8,10,21H,2-3,5-7H2,1H3,(H,14,16)(H,15,17,18)
• InChIKey: PJIWQAYJWGJLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.81857
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.84572625
• LogD (pH = 7.4): -0.601755
• Log P: -0.5810527
• 摩尔折射率: 87.5807 cm^3
• 极化性: 32.071697 Å^3
• 极化表面积: 110.27 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: 6
• 质子供体: 3
• Log P: -2.34
• LOG S: -0.97
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 4