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

• ChemBase编号: 454596
• 分子式: C23H25N7O2
• 平均质量: 431.4903
• 单一同位素质量: 431.20697308
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)Cc1cn2c(ncn2)nc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C23H25N7O2/c1-23(2)9-19(28-21(31)8-15-11-24-22-25-14-27-29(22)13-15)18-12-26-30(20(18)10-23)16-4-6-17(32-3)7-5-16/h4-7,11-14,19H,8-10H2,1-3H3,(H,28,31)
• InChIKey: RLVHVZHBPIUDKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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: 13.743653
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2595305
• LogD (pH = 7.4): 2.2596064
• Log P: 2.2596076
• 摩尔折射率: 132.3059 cm^3
• 极化性: 45.836452 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.4
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 4