N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 852090
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H25N5O/c1-6-15-13(3)21-24(14(15)4)11-19(25)20-10-17-16-9-12(2)7-8-18(16)23(5)22-17/h7-9H,6,10-11H2,1-5H3,(H,20,25)
• InChIKey: MKNXWWWZVAAPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.61859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.348694
• LogD (pH = 7.4): 2.350821
• Log P: 2.3508484
• 摩尔折射率: 121.511 cm^3
• 极化性: 38.42614 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.25
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5