1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 595005
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(CC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)nccc1C
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)Cn1nccc1C
• InChI: InChI=1S/C20H26N4O/c1-16-7-8-21-24(16)15-20(25)23-10-4-9-22(11-12-23)19-13-17-5-2-3-6-18(17)14-19/h2-3,5-8,19H,4,9-15H2,1H3
• InChIKey: QCXZFJFCLSDVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.212026
• LogD (pH = 7.4): 0.52047944
• Log P: 1.7389293
• 摩尔折射率: 111.0742 cm^3
• 极化性: 38.029495 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: 2.82
• LOG S: -4.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3