5-(2-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 792415
• 分子式: C14H13FN6O2
• 平均质量: 316.2904232
• 单一同位素质量: 316.10840191
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1n[nH]cn1
• InChI: InChI=1S/C14H13FN6O2/c15-10-3-1-2-4-12(10)23-7-9-5-11(20-19-9)14(22)16-6-13-17-8-18-21-13/h1-5,8H,6-7H2,(H,16,22)(H,19,20)(H,17,18,21)
• InChIKey: OZOLOXKJZTUQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.608877
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0633897
• LogD (pH = 7.4): 1.0379857
• Log P: 1.0637974
• 摩尔折射率: 81.503 cm^3
• 极化性: 29.265507 Å^3
• 极化表面积: 108.58 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: 3
• Log P: -0.63
• LOG S: -2.28
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6