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

• ChemBase编号: 592707
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1nccc(c1)C)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-5-25-18(14-17(22-25)12-15(2)3)20(26)24-10-8-23(9-11-24)19-13-16(4)6-7-21-19/h6-7,13-15H,5,8-12H2,1-4H3
• InChIKey: IQUPABLAOAQBSG-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-(4-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(4-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.874857
• LogD (pH = 7.4): 2.961469
• Log P: 3.1678474
• 摩尔折射率: 116.5737 cm^3
• 极化性: 39.101677 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5