N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 509321
• 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)c1[nH]nc(c1)CC)(C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O/c1-5-15-10-18(26-25-15)21(28)24-19-11-22(3,4)12-20-17(19)13-23-27(20)16-8-6-14(2)7-9-16/h6-10,13,19H,5,11-12H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: YFVLNIKVRZZCDI-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-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-5-ethyl-2H-pyrazole-3-carboxamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.805776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.76709
• LogD (pH = 7.4): 3.7656555
• Log P: 3.7673192
• 摩尔折射率: 112.0689 cm^3
• 极化性: 42.250103 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.03
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4