N-ethyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]piperidine-1-carboxamide

• ChemBase编号: 600432
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H29N5O2/c1-5-18-17(24)22-8-6-13(7-9-22)19-16(23)15-11-14(10-12(2)3)20-21(15)4/h11-13H,5-10H2,1-4H3,(H,18,24)(H,19,23)
• InChIKey: JLBWIGIYEWITOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-amido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.344479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4594684
• LogD (pH = 7.4): 0.45955494
• Log P: 0.45955607
• 摩尔折射率: 105.2263 cm^3
• 极化性: 35.403324 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5