3-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine

• ChemBase编号: 411343
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nnccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1cccnn1
• InChI: InChI=1S/C18H28N8/c1-23-10-12-25(13-11-23)14-17-21-22-18(24(17)2)15-5-8-26(9-6-15)16-4-3-7-19-20-16/h3-4,7,15H,5-6,8-14H2,1-2H3
• InChIKey: ISROVNIQSHRCIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.4510088
• LogD (pH = 7.4): -0.69696754
• Log P: -0.122491084
• 摩尔折射率: 106.7309 cm^3
• 极化性: 38.750835 Å^3
• 极化表面积: 66.21 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: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.5
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4