2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 408332
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H27N5O2S/c1-3-5-10-15-21-23(18(25)22(15)4-2)12-16(24)19-11-17-20-13-8-6-7-9-14(13)26-17/h3-12H2,1-2H3,(H,19,24)
• InChIKey: GFTRIGNGCONDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.188966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6433222
• LogD (pH = 7.4): 2.6437278
• Log P: 2.6437335
• 摩尔折射率: 100.4845 cm^3
• 极化性: 38.44983 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.65
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8