1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 405779
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(ncc1C)C)CN1CC(CN(C2CCOCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1c(C)cnn1C
• InChI: InChI=1S/C16H28N4O2/c1-13-9-17-18(2)16(13)12-19-5-6-20(11-15(21)10-19)14-3-7-22-8-4-14/h9,14-15,21H,3-8,10-12H2,1-2H3
• InChIKey: HZBIHDIAWVAEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(2,4-dimethylpyrazol-3-yl)methyl]-4-(oxan-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.423028
• LogD (pH = 7.4): -2.015655
• Log P: -0.046104115
• 摩尔折射率: 98.9109 cm^3
• 极化性: 33.82772 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3