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

• ChemBase编号: 451324
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(oc(C(=O)NCc2[nH]nc(c2)C)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCc1[nH]nc(c1)C)N1CCCCC1
• InChI: InChI=1S/C17H24N4O2/c1-12-10-14(20-19-12)11-18-17(22)16-7-6-15(23-16)13(2)21-8-4-3-5-9-21/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: KLIUIGLCULWGSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.810158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1851099
• LogD (pH = 7.4): 0.58364385
• Log P: 1.3161763
• 摩尔折射率: 90.174 cm^3
• 极化性: 33.732162 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 1.71
• LOG S: -2.97
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5