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

• ChemBase编号: 573079
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCc1c[nH]nc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCc1c[nH]nc1
• InChI: InChI=1S/C22H27N5O/c1-15-4-7-17(8-5-15)27-20-11-22(2,3)10-19(18(20)14-25-27)26-21(28)9-6-16-12-23-24-13-16/h4-5,7-8,12-14,19H,6,9-11H2,1-3H3,(H,23,24)(H,26,28)
• InChIKey: NEFZQQNUXDGCFU-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-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.273073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4399273
• LogD (pH = 7.4): 3.440143
• Log P: 3.440146
• 摩尔折射率: 111.6254 cm^3
• 极化性: 42.541195 Å^3
• 极化表面积: 75.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -6.03
• 极化表面积: 75.6 Å^2