N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 394791
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-13(23-11-7-10-19-23)18(24)20-17-16-14(22(4)21-17)8-6-9-15(16)25-12(2)3/h6-13H,5H2,1-4H3,(H,20,21,24)
• InChIKey: KORZMCSACNEAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-2-(pyrazol-1-yl)butanamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 摩尔折射率: 119.5164 cm^3
• 极化性: 37.569504 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.990918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0614762
• LogD (pH = 7.4): 3.0614777
• Log P: 3.061585

Provided by Chembridge

• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.45