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

• ChemBase编号: 631358
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)26-15-17(13-23-26)14-25-11-8-19(9-12-25)27-20(7-10-22-27)24-21(28)18-5-3-4-6-18/h7,10,13,15-16,18-19H,3-6,8-9,11-12,14H2,1-2H3,(H,24,28)
• InChIKey: LVSICOBEBLIWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.023187552
• LogD (pH = 7.4): 1.7648921
• Log P: 2.3495631
• 摩尔折射率: 133.8134 cm^3
• 极化性: 42.267612 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.42
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5