N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 865680
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H21N5O2/c1-13-17(16-7-8-21-10-14(16)11-22-13)12-23-20(27)18-9-19(26)25(24-18)15-5-3-2-4-6-15/h2-6,9,11,21,24H,7-8,10,12H2,1H3,(H,23,27)
• InChIKey: BDLBARRHLZHUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.1072273
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1598758
• LogD (pH = 7.4): -1.006564
• Log P: -1.0128961
• 摩尔折射率: 113.9449 cm^3
• 极化性: 38.80383 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -1.9
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 4