N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methylfuran-3-carboxamide

• ChemBase编号: 379425
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H27N3O2/c1-15-18(12-13-28-15)22(27)25-20-6-5-7-21-19(20)14-24-26(21)17-10-8-16(9-11-17)23(2,3)4/h8-14,20H,5-7H2,1-4H3,(H,25,27)
• InChIKey: FXQZQVRDSLQYNI-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]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylfuran-3-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.475951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4955225
• LogD (pH = 7.4): 4.4956026
• Log P: 4.4956036
• 摩尔折射率: 111.5497 cm^3
• 极化性: 42.30522 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: 4.79
• LOG S: -6.8
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4