N-(1-methyl-1H-indazol-3-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 820932
• 分子式: C18H15N9O
• 平均质量: 373.3714
• 单一同位素质量: 373.13995615
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2c3c([nH]cn3)ncn2)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H15N9O/c1-26-13-5-3-2-4-12(13)17(25-26)24-14(28)8-27-7-11(6-23-27)15-16-18(21-9-19-15)22-10-20-16/h2-7,9-10H,8H2,1H3,(H,24,25,28)(H,19,20,21,22)
• InChIKey: RVWYEMXPSPALTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-2-[4-(9H-purin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-[4-(9H-purin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.134052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1138476
• LogD (pH = 7.4): 1.1170719
• Log P: 1.1178721
• 摩尔折射率: 125.1595 cm^3
• 极化性: 40.52585 Å^3
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.94
• 极化表面积: 119.2 Å^2
• 可自由旋转的化学键: 4