3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 336238
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-6-8-19(28-15)17-13-18(23-22-17)21(27)25-12-4-5-16(14-25)7-9-20(26)24-10-2-3-11-24/h6,8,13,16H,2-5,7,9-12,14H2,1H3,(H,22,23)
• InChIKey: KCOWMSIGGFQSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.666745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6184584
• LogD (pH = 7.4): 1.5964378
• Log P: 1.6187485
• 摩尔折射率: 107.4371 cm^3
• 极化性: 41.424507 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.26
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 5