N-(1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 547915
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-3-26-15-18(16(2)24-26)14-25-12-9-19(10-13-25)27-20(8-11-22-27)23-21(28)17-6-4-5-7-17/h8,11,15,17,19H,3-7,9-10,12-14H2,1-2H3,(H,23,28)
• InChIKey: VPBQTYHRMCGGFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49153233
• LogD (pH = 7.4): 1.2804083
• Log P: 2.0643582
• 摩尔折射率: 133.9861 cm^3
• 极化性: 42.188156 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: 1.86
• LOG S: -5.29
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5