N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide

• ChemBase编号: 831187
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H25N3O2/c1-22(2,3)15-9-11-16(12-10-15)25-19-7-4-6-18(17(19)14-23-25)24-21(26)20-8-5-13-27-20/h5,8-14,18H,4,6-7H2,1-3H3,(H,24,26)
• InChIKey: VDHGQTFGMGQSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]furan-2-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]furan-2-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.017284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2159624
• LogD (pH = 7.4): 4.216042
• Log P: 4.2160435
• 摩尔折射率: 106.2775 cm^3
• 极化性: 40.54175 Å^3
• 极化表面积: 60.06 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: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.42
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4