ethyl 1-(2-chlorophenyl)-5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 720451
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: n1(c(c(cn1)C(=O)OCC)CNCCCN1C(=O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCCN1CCCC1=O)c1ccccc1Cl
• InChI: InChI=1S/C20H25ClN4O3/c1-2-28-20(27)15-13-23-25(17-8-4-3-7-16(17)21)18(15)14-22-10-6-12-24-11-5-9-19(24)26/h3-4,7-8,13,22H,2,5-6,9-12,14H2,1H3
• InChIKey: ZPXNXNSXXKQQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-chlorophenyl)-5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2-chlorophenyl)-5-({[3-(2-oxopyrrolidin-1-yl)propyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2-chlorophenyl)-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26147678
• LogD (pH = 7.4): 1.4562489
• Log P: 2.0342455
• 摩尔折射率: 109.1749 cm^3
• 极化性: 42.307682 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8