3-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase编号: 861135
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)Nc1nnn[nH]1)C
• Canonical SMILES: O=C(Nc1nnn[nH]1)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C16H19N7O/c1-10-12(7-8-17-16(24)18-15-19-21-22-20-15)13-6-2-4-11-5-3-9-23(10)14(11)13/h2,4,6H,3,5,7-9H2,1H3,(H3,17,18,19,20,21,22,24)
• InChIKey: ROGONJMSBLQDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC传统名: 3-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1-(1H-1,2,3,4-tetrazol-5-yl)urea
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-N'-1H-tetrazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 2.83738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48503658
• LogD (pH = 7.4): 0.44943497
• Log P: 2.0607173
• 摩尔折射率: 94.6394 cm^3
• 极化性: 34.455135 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.85
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4