N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 672744
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H30N4O2/c1-18-10-11-20(16-19(18)2)30-25-9-5-7-23(22(25)17-27-30)28-26(31)21-6-3-4-8-24(21)29-12-14-32-15-13-29/h3-4,6,8,10-11,16-17,23H,5,7,9,12-15H2,1-2H3,(H,28,31)
• InChIKey: OKCHKKQKLKQCRN-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]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(morpholin-4-yl)benzamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.271538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5270452
• LogD (pH = 7.4): 4.5271254
• Log P: 4.527127
• 摩尔折射率: 128.8062 cm^3
• 极化性: 48.38424 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -7.15
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4