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

• ChemBase编号: 335883
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1[nH]nc(c1)CC)(C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C22H27N5O2/c1-5-14-10-18(26-25-14)21(28)24-19-11-22(2,3)12-20-17(19)13-23-27(20)15-6-8-16(29-4)9-7-15/h6-10,13,19H,5,11-12H2,1-4H3,(H,24,28)(H,25,26)
• InChIKey: GENLKNVHQAAFJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.805776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0959976
• LogD (pH = 7.4): 3.0945628
• Log P: 3.0962265
• 摩尔折射率: 113.4909 cm^3
• 极化性: 43.00192 Å^3
• 极化表面积: 84.83 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: 3.06
• LOG S: -4.68
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5