N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 383774
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(cn(nc1)C)CN(C(=O)C1CNCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CNCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C13H22N4O2/c1-16-9-11(7-15-16)10-17(5-6-19-2)13(18)12-3-4-14-8-12/h7,9,12,14H,3-6,8,10H2,1-2H3
• InChIKey: ZNOXJURERGWXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8972664
• LogD (pH = 7.4): -3.5277274
• Log P: -0.66266185
• 摩尔折射率: 84.4954 cm^3
• 极化性: 28.185896 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: -0.4
• LOG S: -2.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6