1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 570692
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)Cc1cscc1)CC(C)C
• InChI: InChI=1S/C19H28N4OS/c1-4-23-18(12-17(20-23)11-15(2)3)19(24)22-8-6-21(7-9-22)13-16-5-10-25-14-16/h5,10,12,14-15H,4,6-9,11,13H2,1-3H3
• InChIKey: QKKOGZUJKLCSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8615563
• LogD (pH = 7.4): 2.8412018
• Log P: 2.8914359
• 摩尔折射率: 114.5958 cm^3
• 极化性: 39.115288 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6