1-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 625979
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(NC(c1nc2c(s1)CCCC2)C)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C17H20N6OS/c1-10(16-20-12-5-3-4-6-15(12)25-16)18-17(24)19-11-7-8-14-13(9-11)21-22-23(14)2/h7-10H,3-6H2,1-2H3,(H2,18,19,24)
• InChIKey: OEJOHMHIAJABQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0362473
• LogD (pH = 7.4): 3.0365996
• Log P: 3.0366054
• 摩尔折射率: 108.3489 cm^3
• 极化性: 37.241955 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.37
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3