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

• ChemBase编号: 624105
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c2c(cn1)C(NC(=O)C1CCOCC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1CCOCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-5-3-7-19(15(14)2)24-20-8-4-6-18(17(20)13-22-24)23-21(25)16-9-11-26-12-10-16/h3,5,7,13,16,18H,4,6,8-12H2,1-2H3,(H,23,25)
• InChIKey: ZOSZTFNAIQKMKX-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]oxane-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]oxane-4-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.48134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.204334
• LogD (pH = 7.4): 3.2044134
• Log P: 3.2044146
• 摩尔折射率: 103.3833 cm^3
• 极化性: 39.7078 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3