N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 787626
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1n[nH]c(=O)c2c1cccc2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C25H25N5O2/c1-15-8-10-16(11-9-15)30-21-13-25(2,3)12-20(19(21)14-26-30)27-24(32)22-17-6-4-5-7-18(17)23(31)29-28-22/h4-11,14,20H,12-13H2,1-3H3,(H,27,32)(H,29,31)
• InChIKey: RYIBVLALZRYABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.807362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8749497
• LogD (pH = 7.4): 3.874876
• Log P: 3.8750274
• 摩尔折射率: 123.7626 cm^3
• 极化性: 46.70079 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -7.64
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3