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

• ChemBase编号: 580191
• 分子式: C19H18FN7O
• 平均质量: 379.3909232
• 单一同位素质量: 379.15568645
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H18FN7O/c20-15-7-2-1-6-14(15)12-26-13-17(23-24-26)19(28)21-10-5-11-27-18-9-4-3-8-16(18)22-25-27/h1-4,6-9,13H,5,10-12H2,(H,21,28)
• InChIKey: QOSBWIMEMBEQSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6609602
• LogD (pH = 7.4): 2.6609464
• Log P: 2.6609647
• 摩尔折射率: 123.921 cm^3
• 极化性: 38.6964 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.43
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7