5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 577136
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(cc(oc1CC)C(=O)NC(c1n(ncc1)C)COC)CN1CCCC1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-4-17-14(12-23-9-5-6-10-23)11-18(26-17)19(24)21-15(13-25-3)16-7-8-20-22(16)2/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: MRFPXSJFWOLMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.302274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3200954
• LogD (pH = 7.4): 0.4530485
• Log P: 1.2622126
• 摩尔折射率: 112.2886 cm^3
• 极化性: 38.04246 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.94
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 8