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

• ChemBase编号: 506770
• 分子式: C16H20F2N6O
• 平均质量: 350.3664064
• 单一同位素质量: 350.16666573
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H20F2N6O/c17-13-2-1-12(9-14(13)18)10-20-16(25)15-11-24(22-21-15)8-7-23-5-3-19-4-6-23/h1-2,9,11,19H,3-8,10H2,(H,20,25)
• InChIKey: ZTNRVTBRCHHTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6834345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1736648
• LogD (pH = 7.4): -0.8511547
• Log P: 0.97298986
• 摩尔折射率: 100.7414 cm^3
• 极化性: 33.281914 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: 0.27
• LOG S: -3.29
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6