3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 620899
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H28N4O3/c1-14-4-8-17(28-14)12-22-20(26)9-5-15-3-2-10-25(13-15)21(27)19-11-18(23-24-19)16-6-7-16/h4,8,11,15-16H,2-3,5-7,9-10,12-13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: DVZRYJHDOYRRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.687258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5917215
• LogD (pH = 7.4): 1.5896568
• Log P: 1.5918388
• 摩尔折射率: 106.8385 cm^3
• 极化性: 40.00551 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.57
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7