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

• ChemBase编号: 504544
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c2c(C(NC(=O)CCc3c[nH]nc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C22H27N5O/c1-15-6-4-5-7-19(15)27-20-11-22(2,3)10-18(17(20)14-25-27)26-21(28)9-8-16-12-23-24-13-16/h4-7,12-14,18H,8-11H2,1-3H3,(H,23,24)(H,26,28)
• InChIKey: XNSGPEUTLADTRJ-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-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.273819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4399278
• LogD (pH = 7.4): 3.440143
• Log P: 3.440146
• 摩尔折射率: 111.6254 cm^3
• 极化性: 42.54258 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.25
• LOG S: -5.79
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5