2-methoxy-3-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine

• ChemBase编号: 433959
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2c(nccn2)OC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: COc1nccnc1N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8O/c1-13-19-8-11-26(13)12-15-22-23-16(24(15)2)14-4-9-25(10-5-14)17-18(27-3)21-7-6-20-17/h6-8,11,14H,4-5,9-10,12H2,1-3H3
• InChIKey: VAQVLRFORZXRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine
• IUPAC传统名: 2-methoxy-3-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine
• 别名: 2-methoxy-3-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.76529497
• LogD (pH = 7.4): 0.018306706
• Log P: 0.24062024
• 摩尔折射率: 103.7994 cm^3
• 极化性: 37.867874 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5