3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

• ChemBase编号: 715551
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H20N6OS/c1-3-20-9-15-13(18-20)17-14(21)19(2)8-12-16-10-6-4-5-7-11(10)22-12/h9H,3-8H2,1-2H3,(H,17,18,21)
• InChIKey: CYQLVKSUYZTGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
• 别名: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.637645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0163333
• LogD (pH = 7.4): 2.01671
• Log P: 2.0167391
• 摩尔折射率: 98.3077 cm^3
• 极化性: 31.64966 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.01
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4