N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 555338
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C24H31N5O2/c1-24(2,3)16-7-11-18(12-8-16)29-21-6-4-5-20(19(21)15-25-29)26-22(30)13-9-17-10-14-23(31)28-27-17/h7-8,11-12,15,20H,4-6,9-10,13-14H2,1-3H3,(H,26,30)(H,28,31)
• InChIKey: XTEIVLPDVSJJAQ-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]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9274073
• LogD (pH = 7.4): 2.927517
• Log P: 2.927531
• 摩尔折射率: 120.8331 cm^3
• 极化性: 46.55004 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.8
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6