1-(2-methylpropyl)-3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]-1-(thiophen-2-ylmethyl)urea

• ChemBase编号: 854792
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(NC(=O)N(Cc2sccc2)CC(C)C)n(ncc1)Cc1cnccc1
• Canonical SMILES: CC(CN(C(=O)Nc1ccnn1Cc1cccnc1)Cc1cccs1)C
• InChI: InChI=1S/C19H23N5OS/c1-15(2)12-23(14-17-6-4-10-26-17)19(25)22-18-7-9-21-24(18)13-16-5-3-8-20-11-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)
• InChIKey: FVYJZYYTBSGUMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.184131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.09093
• LogD (pH = 7.4): 3.2282138
• Log P: 3.2303722
• 摩尔折射率: 115.2502 cm^3
• 极化性: 39.227108 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7