N-[1-(2,4-difluorophenyl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 380704
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(NC(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H22F2N6O/c1-12(14-3-2-13(18)10-15(14)19)21-17(26)16-11-25(23-22-16)9-8-24-6-4-20-5-7-24/h2-3,10-12,20H,4-9H2,1H3,(H,21,26)
• InChIKey: ATHIKWOOZDFXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7570796
• LogD (pH = 7.4): -0.4345813
• Log P: 1.3895649
• 摩尔折射率: 105.1602 cm^3
• 极化性: 35.107094 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6