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

• ChemBase编号: 618612
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: n1(c2c(cn1)C(NC(=O)CC1CCN(CC1)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N4O/c1-26-7-5-14(6-8-26)9-21(28)25-19-3-2-4-20-18(19)13-24-27(20)17-11-15(22)10-16(23)12-17/h10-14,19H,2-9H2,1H3,(H,25,28)
• InChIKey: KLMDLKJNVFMJCC-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-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.245953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35870507
• LogD (pH = 7.4): 1.3229067
• Log P: 2.7171972
• 摩尔折射率: 105.2844 cm^3
• 极化性: 40.03808 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: 2.98
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4