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

• ChemBase编号: 640558
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H26N4O/c1-23(2,3)17-7-9-18(10-8-17)27-21-6-4-5-20(19(21)15-25-27)26-22(28)16-11-13-24-14-12-16/h7-15,20H,4-6H2,1-3H3,(H,26,28)
• InChIKey: UQFJAGAHVLBIDR-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]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-4-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.14551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9349868
• LogD (pH = 7.4): 3.9380844
• Log P: 3.9381242
• 摩尔折射率: 111.7297 cm^3
• 极化性: 42.78407 Å^3
• 极化表面积: 59.81 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: 4.7
• LOG S: -6.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4