1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 445416
• 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(c2nc(ccc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1cccc(n1)C)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-5-25-18(14-17(22-25)13-15(2)3)20(26)24-11-9-23(10-12-24)19-8-6-7-16(4)21-19/h6-8,14-15H,5,9-13H2,1-4H3
• InChIKey: CWNLJNARUSRRQQ-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-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(6-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): 1.2752253
• LogD (pH = 7.4): 2.580332
• Log P: 2.7857962
• 摩尔折射率: 116.124 cm^3
• 极化性: 39.10342 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