N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 316453
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1n[nH]c2c1CCC2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H27N5O2/c1-23(2)11-19(25-22(29)21-16-5-4-6-18(16)26-27-21)17-13-24-28(20(17)12-23)14-7-9-15(30-3)10-8-14/h7-10,13,19H,4-6,11-12H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: MGHNFHRFCHHOFG-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.009339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5018687
• LogD (pH = 7.4): 3.5019467
• Log P: 3.5019488
• 摩尔折射率: 116.9357 cm^3
• 极化性: 44.041553 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 4.43
• LOG S: -7.09
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3