3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 665181
• 分子式: C14H22N8OS
• 平均质量: 350.44248
• 单一同位素质量: 350.16372836
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H22N8OS/c1-10-9-12(22(18-10)11-5-3-4-6-11)16-13(23)15-7-8-24-14-17-19-20-21(14)2/h9,11H,3-8H2,1-2H3,(H2,15,16,23)
• InChIKey: JYSZVFSPZQMZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.301598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3377736
• LogD (pH = 7.4): 1.3382714
• Log P: 1.3382783
• 摩尔折射率: 117.6568 cm^3
• 极化性: 34.742516 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6