1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 431850
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1C)c1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-6-25-20(13-19(22-25)15(2)3)21(26)24-12-11-23(14-17(24)5)18-9-7-16(4)8-10-18/h7-10,13,15,17H,6,11-12,14H2,1-5H3
• InChIKey: OGCYOVJOFYVZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.005041
• LogD (pH = 7.4): 4.018857
• Log P: 4.019036
• 摩尔折射率: 118.2608 cm^3
• 极化性: 39.99942 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4