N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 449058
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: n1(c2c(cn1)C(NC(=O)CN(Cc1ccncc1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N5O/c1-28(13-15-7-9-25-10-8-15)14-22(30)27-19-3-2-4-20-17(19)12-26-29(20)21-6-5-16(23)11-18(21)24/h5-12,19H,2-4,13-14H2,1H3,(H,27,30)
• InChIKey: QMDZXUIAUSHKCD-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]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.553316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1167276
• LogD (pH = 7.4): 2.341996
• Log P: 2.440269
• 摩尔折射率: 110.8677 cm^3
• 极化性: 42.09401 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6