N-[2-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 749297
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCc1ccco1
• InChI: InChI=1S/C14H17N3O2/c18-14(15-8-7-10-4-3-9-19-10)13-11-5-1-2-6-12(11)16-17-13/h3-4,9H,1-2,5-8H2,(H,15,18)(H,16,17)
• InChIKey: NTWDKOUPLTWYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.44334
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4424906
• LogD (pH = 7.4): 1.4425573
• Log P: 1.4425969
• 摩尔折射率: 72.5253 cm^3
• 极化性: 26.626375 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.82
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4