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

• ChemBase编号: 509579
• 分子式: C22H21F2N3O2
• 平均质量: 397.4178464
• 单一同位素质量: 397.16018337
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cc(OC)ccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N3O2/c1-29-16-5-2-4-14(10-16)11-22(28)26-19-6-3-7-20-17(19)13-25-27(20)21-9-8-15(23)12-18(21)24/h2,4-5,8-10,12-13,19H,3,6-7,11H2,1H3,(H,26,28)
• InChIKey: OBSJUPQEOYUSNZ-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-(3-methoxyphenyl)acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(3-methoxyphenyl)acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.959248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7185624
• LogD (pH = 7.4): 3.7186372
• Log P: 3.7186384
• 摩尔折射率: 106.1681 cm^3
• 极化性: 40.30704 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.12
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4