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

• ChemBase编号: 753511
• 分子式: C17H23FN6O2
• 平均质量: 362.4019232
• 单一同位素质量: 362.18665223
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC(c1cc(F)ccc1)O
• Canonical SMILES: Fc1cccc(c1)C(CNC(=O)c1nnn(c1)CCN1CCNCC1)O
• InChI: InChI=1S/C17H23FN6O2/c18-14-3-1-2-13(10-14)16(25)11-20-17(26)15-12-24(22-21-15)9-8-23-6-4-19-5-7-23/h1-3,10,12,16,19,25H,4-9,11H2,(H,20,26)
• InChIKey: RSLYKQADGQUOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691489
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9467118
• LogD (pH = 7.4): -1.6242002
• Log P: 0.19995299
• 摩尔折射率: 106.4875 cm^3
• 极化性: 36.0247 Å^3
• 极化表面积: 95.31 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: 3
• Log P: -0.61
• LOG S: -2.63
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 7