1-(2-methylpyridin-4-yl)-4-(6-phenylpyridazin-3-yl)-1,4-diazepane

• ChemBase编号: 581085
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1nc(ccc1N1CCN(c2cc(ncc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-17-16-19(10-11-22-17)25-12-5-13-26(15-14-25)21-9-8-20(23-24-21)18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15H2,1H3
• InChIKey: MEYJEJMEARGQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(6-phenylpyridazin-3-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(6-phenylpyridazin-3-yl)-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-(6-phenyl-3-pyridazinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7697598
• LogD (pH = 7.4): 1.9702164
• Log P: 3.2232778
• 摩尔折射率: 107.1193 cm^3
• 极化性: 40.750385 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.27
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3