1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 544428
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-3-23-16(2)15-18(20-23)19(24)22-11-9-21(10-12-22)13-14-25-17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: XQXJDSMFKNAWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1325186
• LogD (pH = 7.4): 2.0857532
• Log P: 2.132487
• 摩尔折射率: 109.9618 cm^3
• 极化性: 37.463936 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6