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

• ChemBase编号: 494928
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H25N5O2/c1-15-11-12-17(13-16(15)2)30-22-10-6-9-21(20(22)14-26-30)27-24(31)23-18-7-4-5-8-19(18)25(32)29(3)28-23/h4-5,7-8,11-14,21H,6,9-10H2,1-3H3,(H,27,31)
• InChIKey: SLPFVZWWUUAZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.024978
• LogD (pH = 7.4): 4.0250564
• Log P: 4.0250587
• 摩尔折射率: 124.6768 cm^3
• 极化性: 46.62317 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 3.73
• LOG S: -7.46
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3