methyl 4-{[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 318791
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(CN2C(=O)CCC2CCNCc2ccc(C(=O)OC)cc2)c(nn(c1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1cn(nc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-18(13-24(2)23-15)14-25-19(8-9-20(25)26)10-11-22-12-16-4-6-17(7-5-16)21(27)28-3/h4-7,13,19,22H,8-12,14H2,1-3H3
• InChIKey: HKJKCLVBNCJSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(1,3-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7471912
• LogD (pH = 7.4): -0.57822406
• Log P: 1.4110436
• 摩尔折射率: 119.16 cm^3
• 极化性: 41.410458 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8