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

• ChemBase编号: 410474
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)CCN)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: NCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C16H18F2N4O/c17-10-4-5-15(12(18)8-10)22-14-3-1-2-13(11(14)9-20-22)21-16(23)6-7-19/h4-5,8-9,13H,1-3,6-7,19H2,(H,21,23)
• InChIKey: NOGLJDRXLPZXLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5793219
• LogD (pH = 7.4): -0.35667944
• Log P: 1.3548527
• 摩尔折射率: 83.0421 cm^3
• 极化性: 31.595722 Å^3
• 极化表面积: 72.94 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: 2.38
• LOG S: -3.57
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4