N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 464149
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H16FN5O/c1-25(19(26)18-15-4-2-3-5-16(15)22-24-18)11-13-10-21-23-17(13)12-6-8-14(20)9-7-12/h2-10H,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: TYQWHGVLGHPDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.179927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.718625
• LogD (pH = 7.4): 2.718032
• Log P: 2.718736
• 摩尔折射率: 98.103 cm^3
• 极化性: 38.154346 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.31
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4