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

• ChemBase编号: 701475
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1(c2c(cn1)C(NC(=O)CC=C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C19H23N3O/c1-4-7-19(23)21-16-9-6-11-18-15(16)12-20-22(18)17-10-5-8-13(2)14(17)3/h4-5,8,10,12,16H,1,6-7,9,11H2,2-3H3,(H,21,23)
• InChIKey: YRDOBALKAWMNBZ-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]but-3-enamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.568952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.624445
• LogD (pH = 7.4): 3.624524
• Log P: 3.6245253
• 摩尔折射率: 93.9046 cm^3
• 极化性: 35.834766 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.16
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4