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

• ChemBase编号: 479144
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c2c(cn1)C(NC(=O)c1oc(cc1)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-6-4-8-17(14(13)2)24-18-9-5-7-16(15(18)12-22-24)23-21(25)19-10-11-20(26-3)27-19/h4,6,8,10-12,16H,5,7,9H2,1-3H3,(H,23,25)
• InChIKey: KRGLEARXBIGNES-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]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-methoxyfuran-2-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.002174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6293693
• LogD (pH = 7.4): 3.6294484
• Log P: 3.6294496
• 摩尔折射率: 103.4105 cm^3
• 极化性: 39.30867 Å^3
• 极化表面积: 69.29 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: 3.95
• LOG S: -6.33
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 3