N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)acetamide

• ChemBase编号: 344176
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n12c(nnc1CCCCC2)CNCC(=O)Nc1sc(nn1)CCC
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CNCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H23N7OS/c1-2-6-14-20-21-15(24-14)17-13(23)10-16-9-12-19-18-11-7-4-3-5-8-22(11)12/h16H,2-10H2,1H3,(H,17,21,23)
• InChIKey: JLCXZZSHRACEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)acetamide
• IUPAC传统名: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)acetamide
• 别名: N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 10.304337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06910527
• LogD (pH = 7.4): 0.6066247
• Log P: 0.628471
• 摩尔折射率: 96.0737 cm^3
• 极化性: 34.87676 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.31
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7