N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 520546
• 分子式: C24H23N5O5
• 平均质量: 461.46992
• 单一同位素质量: 461.16991886
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H23N5O5/c30-22(25-11-16-3-6-19(7-4-16)29-9-1-2-23(29)31)14-28-13-18(12-26-28)27-24(32)17-5-8-20-21(10-17)34-15-33-20/h3-8,10,12-13H,1-2,9,11,14-15H2,(H,25,30)(H,27,32)
• InChIKey: MGUCXRIIKYCWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(2-oxo-2-{[4-(2-oxo-1-pyrrolidinyl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.483708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0641764
• LogD (pH = 7.4): 1.0641929
• Log P: 1.0641934
• 摩尔折射率: 134.5521 cm^3
• 极化性: 46.43052 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.6
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7