N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-acetamidopropanamide

• ChemBase编号: 337527
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: n1(c2c(cn1)C(NC(=O)CCNC(=O)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CCNC(=O)C
• InChI: InChI=1S/C18H20F2N4O2/c1-11(25)21-8-7-18(26)23-15-3-2-4-16-13(15)10-22-24(16)17-6-5-12(19)9-14(17)20/h5-6,9-10,15H,2-4,7-8H2,1H3,(H,21,25)(H,23,26)
• InChIKey: AUIQXYHVNJIANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-acetamidopropanamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-acetamidopropanamide
• 别名: 3-(acetylamino)-N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.98082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1736232
• LogD (pH = 7.4): 1.1736982
• Log P: 1.1736993
• 摩尔折射率: 92.4859 cm^3
• 极化性: 35.009483 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.55
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5