N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxypyridine-3-carboxamide

• ChemBase编号: 463096
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-14-9-10-16(12-15(14)2)26-20-8-4-7-19(18(20)13-24-26)25-21(27)17-6-5-11-23-22(17)28-3/h5-6,9-13,19H,4,7-8H2,1-3H3,(H,25,27)
• InChIKey: XIEQUSGRQYNPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxypyridine-3-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.0959015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.856551
• LogD (pH = 7.4): 3.8566945
• Log P: 3.856697
• 摩尔折射率: 109.9229 cm^3
• 极化性: 41.537853 Å^3
• 极化表面积: 69.04 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: 4.56
• LOG S: -6.62
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3