4-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-ol

• ChemBase编号: 737323
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H21N3O4/c1-11-3-4-14(23-11)12-9-13(18-17-12)15(21)19-7-2-5-16(22,10-20)6-8-19/h3-4,9,20,22H,2,5-8,10H2,1H3,(H,17,18)
• InChIKey: GCJKMSLLEPMUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 8.666909
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1428938
• LogD (pH = 7.4): -0.1649065
• Log P: -0.14260402
• 摩尔折射率: 85.3503 cm^3
• 极化性: 33.000645 Å^3
• 极化表面积: 102.59 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: 3
• Log P: -0.94
• LOG S: -2.04
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 3