N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 665193
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(C(n1nccc1)CC)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: CCC(n1cccn1)C(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-15(21-9-5-8-18-21)16(22)19-17(6-3-4-7-17)14-20-10-12-23-13-11-20/h5,8-9,15H,2-4,6-7,10-14H2,1H3,(H,19,22)
• InChIKey: ZDDWQJYYRZQDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[1-(4-morpholinylmethyl)cyclopentyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.89648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.016362399
• LogD (pH = 7.4): 1.3371516
• Log P: 1.4657239
• 摩尔折射率: 100.1792 cm^3
• 极化性: 34.894077 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6