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

• ChemBase编号: 730472
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(nc(cc1)OC)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C23H26N4O3/c1-14-7-5-9-19(15(14)2)27-20-10-6-8-18(17(20)13-24-27)25-22(28)16-11-12-21(29-3)26-23(16)30-4/h5,7,9,11-13,18H,6,8,10H2,1-4H3,(H,25,28)
• InChIKey: LNDRXVFMZLWFCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.321309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2934
• LogD (pH = 7.4): 4.293482
• Log P: 4.2934833
• 摩尔折射率: 116.6996 cm^3
• 极化性: 44.06277 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.66
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3