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

• ChemBase编号: 597726
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(NC(=O)N(Cc2nccs2)C)n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C13H19N5OS/c1-10(2)8-18-11(4-5-15-18)16-13(19)17(3)9-12-14-6-7-20-12/h4-7,10H,8-9H2,1-3H3,(H,16,19)
• InChIKey: OTJNRNPFAGFZPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.225296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.54239
• LogD (pH = 7.4): 1.5426455
• Log P: 1.5426494
• 摩尔折射率: 90.44 cm^3
• 极化性: 29.698936 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5