3-methyl-6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine

• ChemBase编号: 615057
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1C1CCN(c2nnc(cc2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C19H30N8/c1-15-4-5-17(21-20-15)27-8-6-16(7-9-27)19-23-22-18(25(19)3)14-26-12-10-24(2)11-13-26/h4-5,16H,6-14H2,1-3H3
• InChIKey: LXJYKRRMXBWHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(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-methyl-6-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pyridazine
• 别名: 3-methyl-6-(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): -2.3383543
• LogD (pH = 7.4): -0.5658465
• Log P: 0.008879081
• 摩尔折射率: 111.3224 cm^3
• 极化性: 40.514156 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: -0.25
• LOG S: -1.99
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 4