N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 493494
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H17FN6O/c20-14-8-6-13(7-9-14)16-12-17(23-22-16)19(27)21-10-3-11-26-18-5-2-1-4-15(18)24-25-26/h1-2,4-9,12H,3,10-11H2,(H,21,27)(H,22,23)
• InChIKey: FKDFONCOTYAKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.433314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7608435
• LogD (pH = 7.4): 2.7570121
• Log P: 2.760918
• 摩尔折射率: 110.7491 cm^3
• 极化性: 39.129993 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6