N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 402555
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18(17-22-21-16-9-4-5-12-24(16)17)20-15(13-23-11-6-10-19-23)14-7-2-1-3-8-14/h1-3,6-8,10-11,15H,4-5,9,12-13H2,(H,20,25)
• InChIKey: MQNZSYPJVQFUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.378117
• LogD (pH = 7.4): 1.3783151
• Log P: 1.3783189
• 摩尔折射率: 106.7902 cm^3
• 极化性: 35.278366 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5