methyl 4-({[2-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidin-2-yl)ethyl]amino}methyl)benzoate

• ChemBase编号: 471018
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)c1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C26H30N4O4/c1-33-24-6-4-3-5-23(24)30-18-20(16-28-30)17-29-22(11-12-25(29)31)13-14-27-15-19-7-9-21(10-8-19)26(32)34-2/h3-10,16,18,22,27H,11-15,17H2,1-2H3
• InChIKey: LFOJIOQEMVJSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[2-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-5-oxopyrrolidin-2-yl)ethyl]amino}methyl)benzoate
• 别名: methyl 4-({[2-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxo-2-pyrrolidinyl)ethyl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37759835
• LogD (pH = 7.4): 0.79070145
• Log P: 2.7799606
• 摩尔折射率: 130.49 cm^3
• 极化性: 50.671417 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.53
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9