1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase编号: 326637
• 分子式: C13H15N7OS
• 平均质量: 317.3695
• 单一同位素质量: 317.10587914
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C13H15N7OS/c1-3-11-17-18-12(22-11)7-14-13(21)15-8-4-5-10-9(6-8)16-19-20(10)2/h4-6H,3,7H2,1-2H3,(H2,14,15,21)
• InChIKey: BWOGNSVBLPUPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC传统名: 1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.944378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9490797
• LogD (pH = 7.4): 0.9490841
• Log P: 0.94908535
• 摩尔折射率: 96.0489 cm^3
• 极化性: 31.701933 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.88
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 4