1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-4-(2-ethoxyethyl)-1,4-diazepan-6-ol

• ChemBase编号: 681744
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: c1(n(ncc1C)C)CN1CC(CN(CC1)CCOCC)O
• Canonical SMILES: CCOCCN1CCN(CC(C1)O)Cc1c(C)cnn1C
• InChI: InChI=1S/C15H28N4O2/c1-4-21-8-7-18-5-6-19(11-14(20)10-18)12-15-13(2)9-16-17(15)3/h9,14,20H,4-8,10-12H2,1-3H3
• InChIKey: KMPRJEQNDPIHJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.515435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6430666
• LogD (pH = 7.4): -0.88231194
• Log P: 0.30254224
• 摩尔折射率: 96.2275 cm^3
• 极化性: 32.71331 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: 0.02
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6