1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 728938
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1ccnn1Cc1cccs1)C
• InChI: InChI=1S/C16H19N5OS2/c1-3-13-14(24-11(2)19-13)9-17-16(22)20-15-6-7-18-21(15)10-12-5-4-8-23-12/h4-8H,3,9-10H2,1-2H3,(H2,17,20,22)
• InChIKey: KOOAGAMCLDFRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.277114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7248435
• LogD (pH = 7.4): 2.72625
• Log P: 2.7262683
• 摩尔折射率: 107.4178 cm^3
• 极化性: 35.95434 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6