1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 762647
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(C2CCOCC2)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)C1CCOCC1)C
• InChI: InChI=1S/C17H30N4O3/c1-14-15(11-21(18-14)6-7-22)10-19-4-5-20(13-17(23)12-19)16-2-8-24-9-3-16/h11,16-17,22-23H,2-10,12-13H2,1H3
• InChIKey: VEGNNQIKCDWKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461988
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4196706
• LogD (pH = 7.4): -2.9864645
• Log P: -1.0382584
• 摩尔折射率: 104.876 cm^3
• 极化性: 36.299564 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.09
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5