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

• ChemBase编号: 544229
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(N(C)C)ccc1)C2)C
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H21N5O/c1-11-9-20(10-15-18-17-12(2)21(11)15)16(22)13-6-5-7-14(8-13)19(3)4/h5-8,11H,9-10H2,1-4H3
• InChIKey: AZTZUBQAZYWUBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6820845
• LogD (pH = 7.4): 0.6896931
• Log P: 0.68979084
• 摩尔折射率: 88.2562 cm^3
• 极化性: 31.918251 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2