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

• ChemBase编号: 681009
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c(n[nH]c1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H25N5O2/c1-13-16(11-22-25-13)20(27)24-18-9-21(2,3)10-19-17(18)12-23-26(19)14-5-7-15(28-4)8-6-14/h5-8,11-12,18H,9-10H2,1-4H3,(H,22,25)(H,24,27)
• InChIKey: FQVBARLLGRYOMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.9865 cm^3
• 极化性: 41.16033 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.826089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.475408
• LogD (pH = 7.4): 2.4755244
• Log P: 2.4756894

Provided by Chembridge

• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -6.06