N-cyclopropyl-3-(2-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 412319
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C22H19FN4O/c23-18-4-2-1-3-17(18)20-12-21(26-25-20)22(28)27(16-6-7-16)13-14-5-8-19-15(11-14)9-10-24-19/h1-5,8-12,16,24H,6-7,13H2,(H,25,26)
• InChIKey: HZMXMFSSAMENKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-fluorophenyl)-N-(1H-indol-5-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(2-fluorophenyl)-N-(1H-indol-5-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.038591
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9598713
• LogD (pH = 7.4): 3.950376
• Log P: 3.9600005
• 摩尔折射率: 106.3856 cm^3
• 极化性: 42.0213 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5