methyl 2-{1-[(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 782541
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1CC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1c(OC)nn(c1C)C
• InChI: InChI=1S/C14H22N4O4/c1-9-12(13(22-4)16-17(9)2)15-14(20)18-6-5-10(8-18)7-11(19)21-3/h10H,5-8H2,1-4H3,(H,15,20)
• InChIKey: OORNUAUOCPRHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(3-methoxy-1,5-dimethylpyrazol-4-yl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 10.339448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.429948
• LogD (pH = 7.4): 0.42948747
• Log P: 0.42996168
• 摩尔折射率: 93.269 cm^3
• 极化性: 30.39763 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.98
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5