3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea

• ChemBase编号: 407067
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C19H23N5OS/c1-14-5-3-6-15(11-14)13-26-10-4-9-20-19(25)21-16-7-8-18-17(12-16)22-23-24(18)2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H2,20,21,25)
• InChIKey: ZPHRURSCTXLHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea
• IUPAC传统名: 3-(1-methyl-1,2,3-benzotriazol-5-yl)-1-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)urea
• 别名: N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-N'-{3-[(3-methylbenzyl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 12.98711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6951482
• LogD (pH = 7.4): 3.6951509
• Log P: 3.695152
• 摩尔折射率: 119.2508 cm^3
• 极化性: 41.493027 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7