1-ethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 642324
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCn1c(CN2CCN(CC2)Cc2csc(n2)C)nc2c1cccc2
• InChI: InChI=1S/C19H25N5S/c1-3-24-18-7-5-4-6-17(18)21-19(24)13-23-10-8-22(9-11-23)12-16-14-25-15(2)20-16/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: UMWHBYZNYHQTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-ethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0993346
• LogD (pH = 7.4): 2.219678
• Log P: 2.2894733
• 摩尔折射率: 102.2731 cm^3
• 极化性: 40.754883 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5