N'-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanediamide

• ChemBase编号: 435172
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(cn(nc1)C)CN(C(=O)CCC(=O)NC1CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCC(=O)NC1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-20-12-14(11-18-20)13-21(9-10-24-2)17(23)8-7-16(22)19-15-5-3-4-6-15/h11-12,15H,3-10,13H2,1-2H3,(H,19,22)
• InChIKey: LPBMEAOTYUVASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]succinamide
• 别名: N'-cyclopentyl-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.394573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11863908
• LogD (pH = 7.4): 0.11871852
• Log P: 0.11871953
• 摩尔折射率: 102.8442 cm^3
• 极化性: 35.251453 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9