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

• ChemBase编号: 787727
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H26N4O3/c1-23(2,3)14-7-9-15(10-8-14)27-19-6-4-5-18(16(19)13-25-27)26-22(30)17-12-24-21(29)11-20(17)28/h7-13,18H,4-6H2,1-3H3,(H,26,30)(H2,24,28,29)
• InChIKey: NUDVMGOOJGSJPF-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]-4,6-dihydroxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,6-dihydroxypyridine-3-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dihydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 8.817717
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.5751615
• LogD (pH = 7.4): 4.559523
• Log P: 4.575451
• 摩尔折射率: 116.005 cm^3
• 极化性: 43.98724 Å^3
• 极化表面积: 100.27 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: 5
• 质子供体: 3
• Log P: 2.45
• LOG S: -4.26
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4