1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 344453
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12nn(nc1cccc2NC(=O)NCC(Cc1cscc1)CO)C
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1cccc2c1nn(n2)C
• InChI: InChI=1S/C16H19N5O2S/c1-21-19-14-4-2-3-13(15(14)20-21)18-16(23)17-8-12(9-22)7-11-5-6-24-10-11/h2-6,10,12,22H,7-9H2,1H3,(H2,17,18,23)
• InChIKey: XHCFUZBHMGXRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.506368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8224192
• LogD (pH = 7.4): 1.8223876
• Log P: 1.8224199
• 摩尔折射率: 105.4085 cm^3
• 极化性: 35.947666 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.48
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6