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

• ChemBase编号: 705813
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)Cc1cn2c(ncn2)nc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C22H23N7O/c1-14-6-7-17(8-15(14)2)29-20-5-3-4-19(18(20)11-25-29)27-21(30)9-16-10-23-22-24-13-26-28(22)12-16/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,27,30)
• InChIKey: JLMHLDDVBWPNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-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-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(3,4-dimethylphenyl)-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: 14.95816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8569736
• LogD (pH = 7.4): 2.8570542
• Log P: 2.8570552
• 摩尔折射率: 126.9014 cm^3
• 极化性: 43.15855 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: 2.22
• LOG S: -5.8
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4