5-amino-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 345582
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C18H23N5O3/c1-26-8-7-23-11-12(9-14(23)24)10-20-18(25)16-15(17(19)22-21-16)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,25)(H3,19,21,22)
• InChIKey: PKPMBBOVWJHZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.386972
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26934144
• LogD (pH = 7.4): -0.26933807
• Log P: -0.2692938
• 摩尔折射率: 98.6767 cm^3
• 极化性: 37.976017 Å^3
• 极化表面积: 113.34 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: 4
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.42
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7