1-(3-methoxyphenyl)-4-(5-methyl-1H-indazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 315840
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C20H20N4O3/c1-13-6-7-17-16(10-13)19(22-21-17)20(26)23-8-9-24(18(25)12-23)14-4-3-5-15(11-14)27-2/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: KLKWDKWURLNPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-(5-methyl-1H-indazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-(5-methyl-1H-indazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(5-methyl-1H-indazol-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.377623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9407209
• LogD (pH = 7.4): 1.940281
• Log P: 1.9407269
• 摩尔折射率: 101.5861 cm^3
• 极化性: 39.19278 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.79
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3