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

• ChemBase编号: 313321
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(n(cnn1)C)CC1CCN(c2nnc(cc2)c2ccccc2)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-24-14-20-22-19(24)13-15-9-11-25(12-10-15)18-8-7-17(21-23-18)16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3
• InChIKey: UORYMSGESVQOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-6-phenylpyridazine
• IUPAC传统名: 3-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-6-phenylpyridazine
• 别名: 3-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.230803
• LogD (pH = 7.4): 2.2374184
• Log P: 2.2375033
• 摩尔折射率: 102.1504 cm^3
• 极化性: 38.173733 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.25
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4