3-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

• ChemBase编号: 658646
• 分子式: C13H20N8O
• 平均质量: 304.3509
• 单一同位素质量: 304.1760073
• SMILES: c1(n(nnn1)CC)NC(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CCn1nnnc1NC(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C13H20N8O/c1-2-21-12(18-19-20-21)15-13(22)14-8-7-11-9-5-3-4-6-10(9)16-17-11/h2-8H2,1H3,(H,16,17)(H2,14,15,18,20,22)
• InChIKey: IUNPAQNYZJPSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
• IUPAC传统名: 3-(1-ethyl-1,2,3,4-tetrazol-5-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
• 别名: N-(1-ethyl-1H-tetrazol-5-yl)-N'-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.801265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.85531175
• LogD (pH = 7.4): 0.8403398
• Log P: 0.8563987
• 摩尔折射率: 96.2942 cm^3
• 极化性: 29.841791 Å^3
• 极化表面积: 113.41 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: 3
• Log P: 1.22
• LOG S: -2.46
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5