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

• ChemBase编号: 421922
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCc1nc(sc1)c1nccnc1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCc1csc(n1)c1cnccn1)C)C
• InChI: InChI=1S/C16H19N7O2S/c1-10-13(14(25-3)22-23(10)2)21-16(24)19-5-4-11-9-26-15(20-11)12-8-17-6-7-18-12/h6-9H,4-5H2,1-3H3,(H2,19,21,24)
• InChIKey: YNFXRFDZZXQUID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.412659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.84230703
• LogD (pH = 7.4): 0.8419199
• Log P: 0.8423206
• 摩尔折射率: 119.7382 cm^3
• 极化性: 36.988415 Å^3
• 极化表面积: 106.85 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: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6