5-(2-fluorophenoxymethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 424195
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H19FN6O2/c19-13-5-1-2-6-15(13)27-11-12-9-14(22-21-12)18(26)20-10-17-24-23-16-7-3-4-8-25(16)17/h1-2,5-6,9H,3-4,7-8,10-11H2,(H,20,26)(H,21,22)
• InChIKey: MLZXCQOSQTWIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.103643
• LogD (pH = 7.4): 1.0958631
• Log P: 1.1041317
• 摩尔折射率: 98.4625 cm^3
• 极化性: 35.710392 Å^3
• 极化表面积: 97.72 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: 0.01
• LOG S: -3.22
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6