1-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-oxoimidazolidine-4-carboxamide

• ChemBase编号: 677599
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)C1NC(=O)N(C1)C
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)Nc1nn(c2c1c(ccc2)Oc1cccnc1)C
• InChI: InChI=1S/C18H18N6O3/c1-23-10-12(20-18(23)26)17(25)21-16-15-13(24(2)22-16)6-3-7-14(15)27-11-5-4-8-19-9-11/h3-9,12H,10H2,1-2H3,(H,20,26)(H,21,22,25)
• InChIKey: ONWCPUWPLVFYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]-2-oxoimidazolidine-4-carboxamide
• 别名: 1-methyl-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-2-oxoimidazolidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.5369065
• LogD (pH = 7.4): 0.58299077
• Log P: 0.5837211
• 摩尔折射率: 109.5994 cm^3
• 极化性: 37.87648 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.014317
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2