3-(4-fluorophenyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 755560
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN6O2/c1-11(16-23-19-10-24(16)7-8-26-2)20-17(25)15-9-14(21-22-15)12-3-5-13(18)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: CGTNVELCEAKOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.91152877
• LogD (pH = 7.4): 0.9077009
• Log P: 0.9117076
• 摩尔折射率: 96.1233 cm^3
• 极化性: 35.97244 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.07
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7