2-(2,5-dioxoimidazolidin-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 754564
• 分子式: C18H16N6O4
• 平均质量: 380.35744
• 单一同位素质量: 380.12330302
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CC1NC(=O)NC1=O
• InChI: InChI=1S/C18H16N6O4/c1-24-12-5-2-6-13(28-10-4-3-7-19-9-10)15(12)16(23-24)21-14(25)8-11-17(26)22-18(27)20-11/h2-7,9,11H,8H2,1H3,(H,21,23,25)(H2,20,22,26,27)
• InChIKey: OTDDINJKTMWYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[1-methyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.607508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18799694
• LogD (pH = 7.4): 0.23156153
• Log P: 0.23484398
• 摩尔折射率: 109.4812 cm^3
• 极化性: 37.983097 Å^3
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.71
• 极化表面积: 127.24 Å^2
• 可自由旋转的化学键: 5