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

• ChemBase编号: 659343
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(CN(C(=O)c2nocc2)CC1)O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC(C1)O)C(=O)c1nocc1)C
• InChI: InChI=1S/C16H23N5O4/c1-12-13(9-21(17-12)5-6-22)8-19-3-4-20(11-14(23)10-19)16(24)15-2-7-25-18-15/h2,7,9,14,22-23H,3-6,8,10-11H2,1H3
• InChIKey: PNSIIJMJIQMZRX-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-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-(isoxazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.444968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3402593
• LogD (pH = 7.4): -1.2381324
• Log P: -1.1679801
• 摩尔折射率: 102.4122 cm^3
• 极化性: 34.12882 Å^3
• 极化表面积: 107.86 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: 7
• 质子供体: 2
• Log P: -3.07
• LOG S: -0.44
• 极化表面积: 107.86 Å^2
• 可自由旋转的化学键: 5