1-(2-aminoethyl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 623945
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1nnn(c1)CCN)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C19H24N6O/c1-13-15(16-6-2-4-14-5-3-10-25(13)18(14)16)7-9-21-19(26)17-12-24(11-8-20)23-22-17/h2,4,6,12H,3,5,7-11,20H2,1H3,(H,21,26)
• InChIKey: SRLKYIAUOVAYAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2969574
• LogD (pH = 7.4): -0.4688543
• Log P: 1.7030038
• 摩尔折射率: 113.2824 cm^3
• 极化性: 39.10636 Å^3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.67
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 6