3-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-phenylpyridazine

• ChemBase编号: 478455
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(ncnn1CC)CN1CCN(c2nnc(cc2)c2ccccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H23N7/c1-2-26-19(20-15-21-26)14-24-10-12-25(13-11-24)18-9-8-17(22-23-18)16-6-4-3-5-7-16/h3-9,15H,2,10-14H2,1H3
• InChIKey: DLXPYSHYHMTMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-phenylpyridazine
• IUPAC传统名: 3-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-6-phenylpyridazine
• 别名: 3-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.962262
• LogD (pH = 7.4): 2.249084
• Log P: 2.254288
• 摩尔折射率: 116.0865 cm^3
• 极化性: 39.766205 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.02
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5