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

• ChemBase编号: 689083
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1n[nH]c3c1cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H25N5O/c1-15-10-16(2)12-17(11-15)29-23-9-5-8-20(19(23)14-25-29)26-24(30)13-22-18-6-3-4-7-21(18)27-28-22/h3-4,6-7,10-12,14,20H,5,8-9,13H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: VIQCKQLCJQOYDU-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-(1H-indazol-3-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1H-indazol-3-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.711386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.326572
• LogD (pH = 7.4): 4.3266387
• Log P: 4.3266606
• 摩尔折射率: 118.9976 cm^3
• 极化性: 46.314537 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 4.0
• LOG S: -6.91
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4