{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 626604
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C15H20N4O3/c1-18-4-2-3-14(18)12-7-13(17-16-12)15(21)19-5-6-22-10-11(8-19)9-20/h2-4,7,11,20H,5-6,8-10H2,1H3,(H,16,17)
• InChIKey: ZUBVEHBFERPFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 9.345736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10282735
• LogD (pH = 7.4): -0.10752939
• Log P: -0.10275627
• 摩尔折射率: 82.7161 cm^3
• 极化性: 32.03408 Å^3
• 极化表面积: 83.38 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: 4
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.29
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 3