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

• ChemBase编号: 401128
• 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)c1c(N3CCOCC3)cccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C26H30N4O2/c1-18-14-19(2)16-20(15-18)30-25-9-5-7-23(22(25)17-27-30)28-26(31)21-6-3-4-8-24(21)29-10-12-32-13-11-29/h3-4,6,8,14-17,23H,5,7,9-13H2,1-2H3,(H,28,31)
• InChIKey: MHASYVFJBABUFP-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-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(morpholin-4-yl)benzamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.271537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5270457
• LogD (pH = 7.4): 4.5271254
• Log P: 4.527127
• 摩尔折射率: 128.8062 cm^3
• 极化性: 48.3859 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: -7.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4