N-cyclopropyl-5-[3-(1H-pyrazol-3-yl)phenyl]furan-2-carboxamide

• ChemBase编号: 693219
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(oc(cc1)c1cc(c2n[nH]cc2)ccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1ccc(o1)c1cccc(c1)c1n[nH]cc1)NC1CC1
• InChI: InChI=1S/C17H15N3O2/c21-17(19-13-4-5-13)16-7-6-15(22-16)12-3-1-2-11(10-12)14-8-9-18-20-14/h1-3,6-10,13H,4-5H2,(H,18,20)(H,19,21)
• InChIKey: MNRSWTNDQMVNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(1H-pyrazol-3-yl)phenyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[3-(1H-pyrazol-3-yl)phenyl]furan-2-carboxamide
• 别名: N-cyclopropyl-5-[3-(1H-pyrazol-3-yl)phenyl]-2-furamide

理论计算性质

JChem

• Log P: 2.4778595
• 摩尔折射率: 83.1005 cm^3
• 极化性: 33.55502 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.422954
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4776933
• LogD (pH = 7.4): 2.4778574

Provided by Chembridge

• Log P: 2.69
• LOG S: -3.63
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2