N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 327446
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1n(nc(c1)C)CC)(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C22H27N5O/c1-5-26-19(11-15(2)25-26)21(28)24-18-12-22(3,4)13-20-17(18)14-23-27(20)16-9-7-6-8-10-16/h6-11,14,18H,5,12-13H2,1-4H3,(H,24,28)
• InChIKey: SXCHURTYRXMWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0336545
• LogD (pH = 7.4): 3.0338435
• Log P: 3.033846
• 摩尔折射率: 122.3654 cm^3
• 极化性: 42.24862 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.97
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3