1-(dimethyl-1,3-thiazol-2-yl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 676122
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(nc(c(s1)C)C)N1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1sc(c(n1)C)C)Cc1nn[nH]c1
• InChI: InChI=1S/C13H20N6OS/c1-9-10(2)21-13(15-9)19-4-3-18(7-12(20)8-19)6-11-5-14-17-16-11/h5,12,20H,3-4,6-8H2,1-2H3,(H,14,16,17)
• InChIKey: MGIISJZOBXYRFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23754334
• LogD (pH = 7.4): 1.0941513
• Log P: 1.1476012
• 摩尔折射率: 82.9635 cm^3
• 极化性: 30.813093 Å^3
• 极化表面积: 81.17 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -1.82
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 3