N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 486998
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C19H26N6O2/c26-18(14-24-11-3-9-20-24)23-12-7-16(8-13-23)25-17(6-10-21-25)22-19(27)15-4-1-2-5-15/h3,6,9-11,15-16H,1-2,4-5,7-8,12-14H2,(H,22,27)
• InChIKey: NUYYXXYMWPZOOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7529896
• LogD (pH = 7.4): 0.7531734
• Log P: 0.75317615
• 摩尔折射率: 123.8035 cm^3
• 极化性: 38.465042 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.83
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5