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

• ChemBase编号: 766467
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(N3CCOCC3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C26H30N4O2/c1-18-5-3-7-24(19(18)2)30-25-8-4-6-23(22(25)17-27-30)28-26(31)20-9-11-21(12-10-20)29-13-15-32-16-14-29/h3,5,7,9-12,17,23H,4,6,8,13-16H2,1-2H3,(H,28,31)
• InChIKey: VNTFTMOQDDDETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(morpholin-4-yl)benzamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.649657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.527045
• LogD (pH = 7.4): 4.5271254
• Log P: 4.527127
• 摩尔折射率: 128.8062 cm^3
• 极化性: 48.38359 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: -6.91
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4