N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 511768
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N1CC(=O)NCC1
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C17H21N5O3/c1-11-15(12-6-4-5-7-13(12)25-3)16(21(2)20-11)19-17(24)22-9-8-18-14(23)10-22/h4-7H,8-10H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: ZWUXQAVAVZXEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-3-oxopiperazine-1-carboxamide
• 别名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.833355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18575333
• LogD (pH = 7.4): 0.18602493
• Log P: 0.18602993
• 摩尔折射率: 104.5732 cm^3
• 极化性: 36.1649 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.58
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3