N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 524738
• 分子式: C23H25N7O
• 平均质量: 415.4909
• 单一同位素质量: 415.21205846
• SMILES: n1(c2c(C(NC(=O)Cc3cn4c(ncn4)nc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C23H25N7O/c1-15-6-4-5-7-19(15)30-20-10-23(2,3)9-18(17(20)12-26-30)28-21(31)8-16-11-24-22-25-14-27-29(22)13-16/h4-7,11-14,18H,8-10H2,1-3H3,(H,28,31)
• InChIKey: CICKYALEJHFGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.032619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9306238
• LogD (pH = 7.4): 2.930699
• Log P: 2.9307
• 摩尔折射率: 130.8839 cm^3
• 极化性: 45.077393 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.87
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4