N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 343330
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1c(=O)c3c(nc1)cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H25N5O2/c1-16-10-17(2)12-18(11-16)30-23-9-5-8-22(20(23)13-27-30)28-24(31)14-29-15-26-21-7-4-3-6-19(21)25(29)32/h3-4,6-7,10-13,15,22H,5,8-9,14H2,1-2H3,(H,28,31)
• InChIKey: RHKZEPOKOLLCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.60309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4319372
• LogD (pH = 7.4): 3.43314
• Log P: 3.4331555
• 摩尔折射率: 125.8696 cm^3
• 极化性: 46.62388 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 3.53
• LOG S: -6.31
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4