5-oxo-N-(oxolan-2-ylmethyl)-1-phenyl-N-(pyridin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 743890
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H22N4O3/c26-20-13-19(23-25(20)17-5-2-1-3-6-17)21(27)24(15-18-7-4-12-28-18)14-16-8-10-22-11-9-16/h1-3,5-6,8-11,13,18,23H,4,7,12,14-15H2
• InChIKey: UBDPWBQQYMCMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-(oxolan-2-ylmethyl)-1-phenyl-N-(pyridin-4-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-N-(oxolan-2-ylmethyl)-1-phenyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.7097673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1586293
• LogD (pH = 7.4): 1.2666112
• Log P: 0.7267666
• 摩尔折射率: 115.9472 cm^3
• 极化性: 39.97735 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.03
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6