4-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 452582
• 分子式: C25H25F2N3O
• 平均质量: 421.4823064
• 单一同位素质量: 421.19656888
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H25F2N3O/c1-25(2,31)11-10-17-6-8-18(9-7-17)15-28-23-4-3-5-24-22(23)16-29-30(24)21-13-19(26)12-20(27)14-21/h6-9,12-14,16,23,28,31H,3-5,15H2,1-2H3
• InChIKey: GSCDGPZJGBDLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8720096
• LogD (pH = 7.4): 3.4816859
• Log P: 4.7838225
• 摩尔折射率: 116.4312 cm^3
• 极化性: 44.943447 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -7.07
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6