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

• ChemBase编号: 738106
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-2-25-14-11-21-19(25)15-24-12-8-17(9-13-24)26-18(7-10-22-26)23-20(27)16-5-3-4-6-16/h7,10-11,14,16-17H,2-6,8-9,12-13,15H2,1H3,(H,23,27)
• InChIKey: BIBQEKLETLEKGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22449477
• LogD (pH = 7.4): 1.5236046
• Log P: 1.6835005
• 摩尔折射率: 117.6697 cm^3
• 极化性: 40.435497 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: 1.38
• LOG S: -4.75
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5