N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 519459
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCn1nc(cc1C)C)N1CCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-14-13-15(2)23(21-14)12-9-20-19(24)18-8-7-17(25-18)16(3)22-10-5-4-6-11-22/h7-8,13,16H,4-6,9-12H2,1-3H3,(H,20,24)
• InChIKey: NHEIYGZLDUSJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.88422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70690846
• LogD (pH = 7.4): 1.0636661
• Log P: 1.7966603
• 摩尔折射率: 110.1386 cm^3
• 极化性: 37.332798 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6