1-[(4-fluorophenyl)methyl]-N-[3-(1H-indazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 318622
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H19FN6O/c21-17-8-6-15(7-9-17)13-26-14-18(24-25-26)20(28)22-10-3-11-27-19-5-2-1-4-16(19)12-23-27/h1-2,4-9,12,14H,3,10-11,13H2,(H,22,28)
• InChIKey: XDINLJJBHBVSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-indazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[3-(indazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[3-(1H-indazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6559763
• LogD (pH = 7.4): 2.6559718
• Log P: 2.6559904
• 摩尔折射率: 125.936 cm^3
• 极化性: 39.54409 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7