N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 817103
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)oc(cc1)CN1CCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C17H24N4O3/c1-20(10-13-9-14(12-23-2)19-18-13)17(22)16-6-5-15(24-16)11-21-7-3-4-8-21/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,18,19)
• InChIKey: BFMPVNNWNPDGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.775967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8647821
• LogD (pH = 7.4): -0.11490426
• Log P: 0.5045871
• 摩尔折射率: 92.5043 cm^3
• 极化性: 34.52222 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.92
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7