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

• ChemBase编号: 592387
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20FN5O/c1-12-16(14-6-7-22-9-13(14)10-23-12)11-24-20(27)19-8-18(25-26-19)15-4-2-3-5-17(15)21/h2-5,8,10,22H,6-7,9,11H2,1H3,(H,24,27)(H,25,26)
• InChIKey: CGHUFRHLHPZFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.291555
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3429493
• LogD (pH = 7.4): 0.18332805
• Log P: 1.1818266
• 摩尔折射率: 102.1834 cm^3
• 极化性: 39.119545 Å^3
• 极化表面积: 82.7 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: 1.08
• LOG S: -1.49
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4