N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 457904
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1n(ncc1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccnn1C
• InChI: InChI=1S/C21H25N5O2/c1-21(2)11-17(24-20(27)18-9-10-22-25(18)3)16-13-23-26(19(16)12-21)14-5-7-15(28-4)8-6-14/h5-10,13,17H,11-12H2,1-4H3,(H,24,27)
• InChIKey: JEDMTKHBAOFZLM-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]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3879054
• LogD (pH = 7.4): 2.3879952
• Log P: 2.3879964
• 摩尔折射率: 119.4885 cm^3
• 极化性: 41.16121 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.99
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3