N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 477959
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC1c2c(n(nc2)c2ccc(cc2)OC)CC(C1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C26H30N4O3/c1-26(2)13-22(29-25(32)19-12-16-6-4-5-7-21(16)28-24(19)31)20-15-27-30(23(20)14-26)17-8-10-18(33-3)11-9-17/h8-12,15,22H,4-7,13-14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: TUYRENDFCKXIES-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-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9621334
• LogD (pH = 7.4): 2.9621046
• Log P: 2.9622107
• 摩尔折射率: 128.9369 cm^3
• 极化性: 49.048916 Å^3
• 极化表面积: 85.25 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: 4.35
• LOG S: -7.48
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 3