3,5-dimethyl-7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 628433
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1c(occ1)COc1ccc(cc1)C)C2)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C20H22N4O3/c1-13-4-6-16(7-5-13)27-12-18-17(8-9-26-18)20(25)23-10-14(2)24-15(3)21-22-19(24)11-23/h4-9,14H,10-12H2,1-3H3
• InChIKey: NDMZKEUAWJZNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 3,5-dimethyl-7-{2-[(4-methylphenoxy)methyl]-3-furoyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7217479
• LogD (pH = 7.4): 1.722211
• Log P: 1.7222168
• 摩尔折射率: 102.3355 cm^3
• 极化性: 37.858814 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.25
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4