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

• ChemBase编号: 367337
• 分子式: C20H18F2N4OS
• 平均质量: 400.4449264
• 单一同位素质量: 400.11693866
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1ncccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1F)F)CSc1ccccn1
• InChI: InChI=1S/C20H18F2N4OS/c21-13-7-8-18(15(22)10-13)26-17-5-3-4-16(14(17)11-24-26)25-19(27)12-28-20-6-1-2-9-23-20/h1-2,6-11,16H,3-5,12H2,(H,25,27)
• InChIKey: WFYAFOYAJWKXQC-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.510423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.407289
• LogD (pH = 7.4): 3.4101732
• Log P: 3.410213
• 摩尔折射率: 105.545 cm^3
• 极化性: 39.966972 Å^3
• 极化表面积: 59.81 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: 3.57
• LOG S: -6.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5