N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 563669
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c2c(C(NC(=O)CCc3c(ncs3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCc1scnc1C
• InChI: InChI=1S/C23H28N4OS/c1-15-7-5-6-8-19(15)27-20-12-23(3,4)11-18(17(20)13-25-27)26-22(28)10-9-21-16(2)24-14-29-21/h5-8,13-14,18H,9-12H2,1-4H3,(H,26,28)
• InChIKey: PGPDKYGBASFXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.272458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0581555
• LogD (pH = 7.4): 4.0585594
• Log P: 4.058564
• 摩尔折射率: 117.676 cm^3
• 极化性: 45.26248 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.76
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5