3-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-6-methylpyridazine

• ChemBase编号: 851343
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: N1(c2nnc(cc2)C)CCN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C21H26N6O/c1-17-4-7-21(24-23-17)26-12-10-25(11-13-26)15-18-5-6-20(28-2)19(14-18)16-27-9-3-8-22-27/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: FRCGXSNCTGQOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-6-methylpyridazine
• IUPAC传统名: 3-(4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-6-methylpyridazine
• 别名: 3-{4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44658577
• LogD (pH = 7.4): 1.956823
• Log P: 2.1759295
• 摩尔折射率: 123.7399 cm^3
• 极化性: 41.72282 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.29
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6