3-[1-(pentan-2-yl)-1H-pyrazol-5-yl]-1-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 736808
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(ncc1)C(CCC)C)NC(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CC(n1nccc1NC(=O)NCc1csc(n1)c1cnccn1)CCC
• InChI: InChI=1S/C17H21N7OS/c1-3-4-12(2)24-15(5-6-21-24)23-17(25)20-9-13-11-26-16(22-13)14-10-18-7-8-19-14/h5-8,10-12H,3-4,9H2,1-2H3,(H2,20,23,25)
• InChIKey: JPBRUBRGWSYDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2901945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7986618
• LogD (pH = 7.4): 1.798724
• Log P: 1.7987254
• 摩尔折射率: 120.6581 cm^3
• 极化性: 38.185596 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7