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

• ChemBase编号: 375367
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CCCCC1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(CN1CCCCC1)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N4O/c21-14-9-15(22)11-16(10-14)26-19-6-4-5-18(17(19)12-23-26)24-20(27)13-25-7-2-1-3-8-25/h9-12,18H,1-8,13H2,(H,24,27)
• InChIKey: KKXXDCDTGKBUJF-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]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(piperidin-1-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.70443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8111911
• LogD (pH = 7.4): 2.4405599
• Log P: 2.7838345
• 摩尔折射率: 100.554 cm^3
• 极化性: 38.204113 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4