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

• ChemBase编号: 830967
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)Cn1nc2c(c1)cccc2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H27N5O2/c1-25(2)12-22(27-24(31)16-29-15-17-6-4-5-7-21(17)28-29)20-14-26-30(23(20)13-25)18-8-10-19(32-3)11-9-18/h4-11,14-15,22H,12-13,16H2,1-3H3,(H,27,31)
• InChIKey: VGVCLNWERWOOCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(indazol-2-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]acetamide
• 别名: 2-(2H-indazol-2-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.49219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.663632
• LogD (pH = 7.4): 3.6637213
• Log P: 3.6637228
• 摩尔折射率: 134.5176 cm^3
• 极化性: 48.97618 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -6.47
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4