1-(2,3-dihydro-1H-inden-2-yl)-4-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4-diazepane

• ChemBase编号: 361101
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c2nnc(N3CCN(C4Cc5c(C4)cccc5)CCC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N6/c1-26-12-9-23-22(26)20-7-8-21(25-24-20)28-11-4-10-27(13-14-28)19-15-17-5-2-3-6-18(17)16-19/h2-3,5-9,12,19H,4,10-11,13-16H2,1H3
• InChIKey: PJEZXALLBDSEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27378002
• LogD (pH = 7.4): 1.2210617
• Log P: 3.0140007
• 摩尔折射率: 124.3505 cm^3
• 极化性: 42.784767 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.37
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3