2-amino-N-[1-(4-methoxyphenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide

• ChemBase编号: 670339
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1n(c2c(c1NC(=O)CN)c(Oc1cnccc1)ccc2)c1ccc(cc1)OC
• Canonical SMILES: NCC(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H19N5O3/c1-28-15-9-7-14(8-10-15)26-17-5-2-6-18(29-16-4-3-11-23-13-16)20(17)21(25-26)24-19(27)12-22/h2-11,13H,12,22H2,1H3,(H,24,25,27)
• InChIKey: ZMAQVRJGIDKVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(4-methoxyphenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[1-(4-methoxyphenyl)-4-(pyridin-3-yloxy)indazol-3-yl]acetamide
• 别名: N~1~-[1-(4-methoxyphenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.085497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3077581
• LogD (pH = 7.4): 1.4326068
• Log P: 2.1109238
• 摩尔折射率: 109.8307 cm^3
• 极化性: 43.27222 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.85
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6