1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 549676
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CCN1CCN(c3cc(ccc3)C)CC1)C2)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C21H30N6O/c1-16-5-4-6-19(13-16)25-11-9-24(10-12-25)8-7-21(28)26-14-17(2)27-18(3)22-23-20(27)15-26/h4-6,13,17H,7-12,14-15H2,1-3H3
• InChIKey: DFHCOZLCDPLNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 3,5-dimethyl-7-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4484712
• LogD (pH = 7.4): 0.32370105
• Log P: 1.1077449
• 摩尔折射率: 112.8753 cm^3
• 极化性: 42.059303 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 1.42
• LOG S: -3.2
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4