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

• ChemBase编号: 383190
• 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)c1cc(N3CCOCC3)ccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C26H30N4O2/c1-18-13-19(2)15-22(14-18)30-25-8-4-7-24(23(25)17-27-30)28-26(31)20-5-3-6-21(16-20)29-9-11-32-12-10-29/h3,5-6,13-17,24H,4,7-12H2,1-2H3,(H,28,31)
• InChIKey: VUTPZVKKLWZNEK-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-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(morpholin-4-yl)benzamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.056453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5270433
• LogD (pH = 7.4): 4.5271254
• Log P: 4.527127
• 摩尔折射率: 128.8062 cm^3
• 极化性: 48.384727 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: 4.64
• LOG S: -7.31
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4