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

• ChemBase编号: 777599
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1c(OC)nn(c1C)C
• InChI: InChI=1S/C13H19N5O2S/c1-5-9-7-21-10(15-9)6-14-13(19)16-11-8(2)18(3)17-12(11)20-4/h7H,5-6H2,1-4H3,(H2,14,16,19)
• InChIKey: GRZODEDCTJMFNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.6906 cm^3
• 极化性: 30.263056 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.393257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4534949
• LogD (pH = 7.4): 1.4532121
• Log P: 1.4536327

Provided by Chembridge

• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.31