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

• ChemBase编号: 773123
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(cn(nc1)C)C(NC(=O)c1oc(cc1)CN1CCCC1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C17H24N4O2/c1-3-15(13-10-18-20(2)11-13)19-17(22)16-7-6-14(23-16)12-21-8-4-5-9-21/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,19,22)
• InChIKey: WIRVWCCPQXHCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9020815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9051831
• LogD (pH = 7.4): 0.84513664
• Log P: 1.4664347
• 摩尔折射率: 100.844 cm^3
• 极化性: 33.7309 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.37
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5