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

• ChemBase编号: 473159
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)Nc1ncn(n1)C)C
• Canonical SMILES: O=C(Nc1ncn(n1)C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C18H22N6O/c1-12-14(8-9-19-18(25)21-17-20-11-23(2)22-17)15-7-3-5-13-6-4-10-24(12)16(13)15/h3,5,7,11H,4,6,8-10H2,1-2H3,(H2,19,21,22,25)
• InChIKey: AAUOEKLRQYRSFE-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-(1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-(1-methyl-1,2,4-triazol-3-yl)-3-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)urea
• 别名: N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-N'-(1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.684596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5408037
• LogD (pH = 7.4): 2.5407827
• Log P: 2.5408041
• 摩尔折射率: 110.929 cm^3
• 极化性: 37.06904 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.54
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4