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

• ChemBase编号: 443484
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(nc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncc(nc1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H28N8/c1-4-28-19(14-27-10-7-21-16(27)3)24-25-20(28)17-5-8-26(9-6-17)13-18-12-22-15(2)11-23-18/h7,10-12,17H,4-6,8-9,13-14H2,1-3H3
• InChIKey: CYQBDFDMTRUKLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8139527
• LogD (pH = 7.4): -0.731098
• Log P: -0.38762063
• 摩尔折射率: 109.6412 cm^3
• 极化性: 41.137444 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.24
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6