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

• ChemBase编号: 778050
• 分子式: C27H31N3O
• 平均质量: 413.55454
• 单一同位素质量: 413.24671263
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CC(O)(C)C)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H31N3O/c1-19-7-5-9-25(20(19)2)30-26-10-6-8-24(23(26)18-29-30)28-17-22-13-11-21(12-14-22)15-16-27(3,4)31/h5,7,9,11-14,18,24,28,31H,6,8,10,17H2,1-4H3
• InChIKey: DNALKRYTPXVNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[1-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({[1-(2,3-dimethylphenyl)-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): 2.6134758
• LogD (pH = 7.4): 4.223173
• Log P: 5.5252614
• 摩尔折射率: 126.0808 cm^3
• 极化性: 49.2228 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -7.14
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6