1-(3,4-dimethylphenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 631270
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: n1(c2c(cn1)C(NCc1[nH]c3c(c1)cccc3)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H26N4/c1-16-10-11-20(12-17(16)2)28-24-9-5-8-23(21(24)15-26-28)25-14-19-13-18-6-3-4-7-22(18)27-19/h3-4,6-7,10-13,15,23,25,27H,5,8-9,14H2,1-2H3
• InChIKey: OAWJVQCGKQZGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 15.665523
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4294322
• LogD (pH = 7.4): 4.136102
• Log P: 5.140379
• 摩尔折射率: 115.54 cm^3
• 极化性: 45.780304 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.4
• LOG S: -6.04
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4