N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 820412
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1oc(cc1)C(N1CCCCC1)C)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)N(Cc1c(C)nn(c1C)C)C)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-14-17(15(2)23(5)21-14)13-22(4)20(25)19-10-9-18(26-19)16(3)24-11-7-6-8-12-24/h9-10,16H,6-8,11-13H2,1-5H3
• InChIKey: IZWPCVLRYBZBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[1-(piperidin-1-yl)ethyl]-N-[(trimethylpyrazol-4-yl)methyl]furan-2-carboxamide
• 别名: N-methyl-5-(1-piperidin-1-ylethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.55681413
• LogD (pH = 7.4): 1.2126046
• Log P: 1.9430887
• 摩尔折射率: 115.5589 cm^3
• 极化性: 39.08876 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5