N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 677937
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(NC(=O)N2CC(c3n[nH]cc3)CCC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C17H24N6O/c24-17(20-16-8-10-19-23(16)14-5-1-2-6-14)22-11-3-4-13(12-22)15-7-9-18-21-15/h7-10,13-14H,1-6,11-12H2,(H,18,21)(H,20,24)
• InChIKey: IASXXXQEHHYKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.05763
• LogD (pH = 7.4): 2.057777
• Log P: 2.0577796
• 摩尔折射率: 103.8821 cm^3
• 极化性: 34.611458 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.03
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3