N'-cyclopentyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]butanediamide

• ChemBase编号: 667077
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(n(ncc1)C)C(NC(=O)CCC(=O)NC1CCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H26N4O3/c1-20-14(9-10-17-20)13(11-23-2)19-16(22)8-7-15(21)18-12-5-3-4-6-12/h9-10,12-13H,3-8,11H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: KPPQQSYASCAUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.900111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12528913
• LogD (pH = 7.4): -0.12519082
• Log P: -0.12518834
• 摩尔折射率: 97.4952 cm^3
• 极化性: 33.41819 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.87
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8