N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 670473
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-11-12-19(15-18(17)2)27-23-10-6-9-22(21(23)16-25-27)26-24(28)13-14-29-20-7-4-3-5-8-20/h3-5,7-8,11-12,15-16,22H,6,9-10,13-14H2,1-2H3,(H,26,28)
• InChIKey: QDTYYJVTTHKUOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.406399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5372443
• LogD (pH = 7.4): 4.537324
• Log P: 4.537325
• 摩尔折射率: 115.2941 cm^3
• 极化性: 44.502274 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.63
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6