8-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 584297
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1c3[nH]c4c(c3ccc1)CCCC4)C2)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c1c2CCCC1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C20H23N5O/c1-12-10-24(11-18-23-22-13(2)25(12)18)20(26)16-8-5-7-15-14-6-3-4-9-17(14)21-19(15)16/h5,7-8,12,21H,3-4,6,9-11H2,1-2H3
• InChIKey: GJFJXMSHCVYMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 8-[(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 15.781424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8963878
• LogD (pH = 7.4): 1.896851
• Log P: 1.8968569
• 摩尔折射率: 102.4278 cm^3
• 极化性: 38.772263 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 1