1-(2-methoxyethyl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 485674
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C17H30N4O2/c1-5-15(6-2)21-16(13(3)11-18-21)19-17(22)14-7-8-20(12-14)9-10-23-4/h11,14-15H,5-10,12H2,1-4H3,(H,19,22)
• InChIKey: JQBWRGFGWIVNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyrrolidine-3-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.994286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96510357
• LogD (pH = 7.4): 0.6501705
• Log P: 2.2109456
• 摩尔折射率: 104.3491 cm^3
• 极化性: 35.453606 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.5
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8