1-(2,3-dihydro-1H-inden-2-yl)-4-(1-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase编号: 509852
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-10-25-20(8-9-22-25)21(26)24-12-5-11-23(13-14-24)19-15-17-6-3-4-7-18(17)16-19/h3-4,6-9,19H,2,5,10-16H2,1H3
• InChIKey: BKHPFEGIBQYZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(2-propylpyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29820085
• LogD (pH = 7.4): 1.4634593
• Log P: 2.518299
• 摩尔折射率: 116.2462 cm^3
• 极化性: 39.65987 Å^3
• 极化表面积: 41.37 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: 1.81
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4