N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 464483
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O3/c1-12-5-6-16(24-12)14-10-15(20-19-14)17(23)18-7-9-21-8-3-2-4-13(21)11-22/h5-6,10,13,22H,2-4,7-9,11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: NTTDYRAZEMNUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.76635
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.606011
• LogD (pH = 7.4): 0.12989546
• Log P: 0.45225725
• 摩尔折射率: 92.0264 cm^3
• 极化性: 35.724197 Å^3
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6