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

• ChemBase编号: 828321
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: n1(c2c(cn1)C(NC(=O)CCO)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: OCCC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H17F2N3O2/c17-10-6-11(18)8-12(7-10)21-15-3-1-2-14(13(15)9-19-21)20-16(23)4-5-22/h6-9,14,22H,1-5H2,(H,20,23)
• InChIKey: ISLMRYQOMDAYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.827853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4616541
• LogD (pH = 7.4): 1.4617333
• Log P: 1.4617345
• 摩尔折射率: 81.3846 cm^3
• 极化性: 30.733532 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4