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

• ChemBase编号: 422842
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-3-25-16(2)13-20(22-25)21(26)24-10-6-9-23(11-12-24)19-14-17-7-4-5-8-18(17)15-19/h4-5,7-8,13,19H,3,6,9-12,14-15H2,1-2H3
• InChIKey: JJONDWKVHCVWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1-ethyl-5-methylpyrazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-5-methyl-1H-pyrazol-3-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): -0.09701721
• LogD (pH = 7.4): 1.6716248
• Log P: 2.6611872
• 摩尔折射率: 116.6224 cm^3
• 极化性: 39.583103 Å^3
• 极化表面积: 41.37 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: 1.73
• LOG S: -3.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3