2-[4-(3-methoxypyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 428254
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nn(c2c1cccc2)CCC)NC(=O)Cn1ncc(c1)c1ncccc1OC
• Canonical SMILES: CCCn1nc(c2c1cccc2)NC(=O)Cn1ncc(c1)c1ncccc1OC
• InChI: InChI=1S/C21H22N6O2/c1-3-11-27-17-8-5-4-7-16(17)21(25-27)24-19(28)14-26-13-15(12-23-26)20-18(29-2)9-6-10-22-20/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,25,28)
• InChIKey: XSYAGXCMAHMNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methoxypyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(3-methoxypyridin-2-yl)pyrazol-1-yl]-N-(1-propylindazol-3-yl)acetamide
• 别名: 2-[4-(3-methoxypyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.127888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.883757
• LogD (pH = 7.4): 2.8914714
• Log P: 2.891649
• 摩尔折射率: 133.211 cm^3
• 极化性: 43.958237 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.46
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7