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

• ChemBase编号: 449520
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20FN5O/c1-12-17(16-5-6-22-8-14(16)9-23-12)10-24-20(27)18-11-25-26-19(18)13-3-2-4-15(21)7-13/h2-4,7,9,11,22H,5-6,8,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ZNMLLTVBDIGGSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.675093
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2649208
• LogD (pH = 7.4): 0.2670861
• Log P: 1.4620757
• 摩尔折射率: 102.3059 cm^3
• 极化性: 39.113388 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: 1.25
• LOG S: -1.63
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4