1-(1,5-dimethyl-1H-indazole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 446447
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1nn(c2c1cc(C)cc2)C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-5-6-14-13(9-12)15(18-20(14)4)16(22)21-8-7-17(23,11-21)10-19(2)3/h5-6,9,23H,7-8,10-11H2,1-4H3
• InChIKey: SQQUROJNOACIMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-indazole-3-carbonyl)-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1,5-dimethylindazole-3-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3782551
• LogD (pH = 7.4): -0.78034276
• Log P: 0.817761
• 摩尔折射率: 101.5977 cm^3
• 极化性: 35.315414 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.27
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3