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

• ChemBase编号: 324977
• 分子式: C13H16N8OS2
• 平均质量: 364.44914
• 单一同位素质量: 364.08884917
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1n(ncc1)Cc1sccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)NCCSc1nnnn1C
• InChI: InChI=1S/C13H16N8OS2/c1-20-13(17-18-19-20)24-8-6-14-12(22)16-11-4-5-15-21(11)9-10-3-2-7-23-10/h2-5,7H,6,8-9H2,1H3,(H2,14,16,22)
• InChIKey: QODIWFHLVMLMRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.297624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.489501
• LogD (pH = 7.4): 1.4895595
• Log P: 1.4895607
• 摩尔折射率: 118.1546 cm^3
• 极化性: 34.63807 Å^3
• 极化表面积: 102.55 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: 1.36
• LOG S: -3.02
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7