N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 747884
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-23(15-17-5-7-18(8-6-17)25-14-4-11-22-25)21(26)20-10-9-19(27-20)16-24-12-2-3-13-24/h4-11,14H,2-3,12-13,15-16H2,1H3
• InChIKey: XQSZBWFKSPFXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.039427374
• LogD (pH = 7.4): 1.7893695
• Log P: 2.4089718
• 摩尔折射率: 106.2562 cm^3
• 极化性: 40.383125 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6