2-(2-{1-benzyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrazine

• ChemBase编号: 556157
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(nn(c1CCc1nccnc1)Cc1ccccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCc1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C22H28N6/c1-27-13-9-18(10-14-27)15-21-25-22(8-7-20-16-23-11-12-24-20)28(26-21)17-19-5-3-2-4-6-19/h2-6,11-12,16,18H,7-10,13-15,17H2,1H3
• InChIKey: BKNWGJVRQVRYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-benzyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrazine
• IUPAC传统名: 2-(2-{2-benzyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}ethyl)pyrazine
• 别名: 2-(2-{1-benzyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.797034
• LogD (pH = 7.4): 0.88732773
• Log P: 2.4231682
• 摩尔折射率: 122.6999 cm^3
• 极化性: 42.548286 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.63
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7