N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 417831
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1n(c2c(c1CNC(=O)C(N1CCOCC1)c1cnccc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-2-26-19-8-4-3-7-17(19)18(24-26)15-23-21(27)20(16-6-5-9-22-14-16)25-10-12-28-13-11-25/h3-9,14,20H,2,10-13,15H2,1H3,(H,23,27)
• InChIKey: XMWBCSOHQUPEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.320115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0996271
• LogD (pH = 7.4): 1.193305
• Log P: 1.1946336
• 摩尔折射率: 118.1372 cm^3
• 极化性: 42.521267 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.55
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6