1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 681604
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(cncc1)c1ccc(CN2CCN(c3c(cncc3)C)CCC2)cc1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C21H25N5/c1-18-15-22-8-7-21(18)25-11-2-10-24(13-14-25)16-19-3-5-20(6-4-19)26-12-9-23-17-26/h3-9,12,15,17H,2,10-11,13-14,16H2,1H3
• InChIKey: RKFUHZHPVRCGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[4-(imidazol-1-yl)phenyl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[4-(1H-imidazol-1-yl)benzyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8032049
• LogD (pH = 7.4): 0.32913592
• Log P: 2.7717555
• 摩尔折射率: 116.8474 cm^3
• 极化性: 40.88943 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.12
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4