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

• ChemBase编号: 748040
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCc1nccnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCc1cnccn1
• InChI: InChI=1S/C23H27N5O/c1-16-4-7-18(8-5-16)28-21-13-23(2,3)12-20(19(21)15-26-28)27-22(29)9-6-17-14-24-10-11-25-17/h4-5,7-8,10-11,14-15,20H,6,9,12-13H2,1-3H3,(H,27,29)
• InChIKey: MRAWZHDTRHSJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5744526
• LogD (pH = 7.4): 2.574532
• Log P: 2.5745332
• 摩尔折射率: 113.2004 cm^3
• 极化性: 43.941887 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5