4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one

• ChemBase编号: 729913
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CC(=O)N(c3cc4[nH]ncc4cc3)CC2C)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC(=O)N(CC1C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C21H25N5O2/c1-5-24-13(2)8-18(15(24)4)21(28)25-12-20(27)26(11-14(25)3)17-7-6-16-10-22-23-19(16)9-17/h6-10,14H,5,11-12H2,1-4H3,(H,22,23)
• InChIKey: KEIHEZPNGYVDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• 别名: 4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-(1H-indazol-6-yl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.852508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.675171
• LogD (pH = 7.4): 1.675177
• Log P: 1.6751922
• 摩尔折射率: 109.576 cm^3
• 极化性: 41.578766 Å^3
• 极化表面积: 74.23 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.42
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3