N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-2-ynamide

• ChemBase编号: 464579
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)C#CC)(C)C
• Canonical SMILES: CC#CC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O2/c1-5-6-19(24)22-17-11-20(2,3)12-18-16(17)13-21-23(18)14-7-9-15(25-4)10-8-14/h7-10,13,17H,11-12H2,1-4H3,(H,22,24)
• InChIKey: QDRWVXCSSKTZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-2-ynamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-2-ynamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-butynamide

理论计算性质

JChem

• Acid pKa: 13.642677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4276304
• LogD (pH = 7.4): 3.4277053
• Log P: 3.4277065
• 摩尔折射率: 98.6782 cm^3
• 极化性: 37.63362 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.81
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3