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

• ChemBase编号: 786183
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1(c2c(cn1)C(NC(=O)CCN1C(=O)c3c(C1)cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C26H28N4O2/c1-17-12-18(2)14-20(13-17)30-24-9-5-8-23(22(24)15-27-30)28-25(31)10-11-29-16-19-6-3-4-7-21(19)26(29)32/h3-4,6-7,12-15,23H,5,8-11,16H2,1-2H3,(H,28,31)
• InChIKey: ZNBHRIPVSXZONR-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]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1-oxo-3H-isoindol-2-yl)propanamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.998648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7441351
• LogD (pH = 7.4): 3.744215
• Log P: 3.744216
• 摩尔折射率: 126.2573 cm^3
• 极化性: 47.75602 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -7.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5