3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 785389
• 分子式: C13H16N8OS
• 平均质量: 332.38414
• 单一同位素质量: 332.11677817
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)nc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H16N8OS/c1-20-11-7-10(4-3-9(11)8-15-20)16-12(22)14-5-6-23-13-17-18-19-21(13)2/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,22)
• InChIKey: GKTMAFFHGIGSJY-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-methyl-1H-indazol-6-yl)urea
• IUPAC传统名: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(1-methylindazol-6-yl)urea
• 别名: N-(1-methyl-1H-indazol-6-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.134855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7817779
• LogD (pH = 7.4): 0.78179216
• Log P: 0.7817931
• 摩尔折射率: 113.7265 cm^3
• 极化性: 33.78253 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.61
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5