N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 720976
• 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)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H20N6O/c1-13-19-9-11-23(13)15-7-3-2-6-14(15)12-20-18(25)17-22-21-16-8-4-5-10-24(16)17/h2-3,6-7,9,11H,4-5,8,10,12H2,1H3,(H,20,25)
• InChIKey: LBUKZTZZIKSBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.776288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.023517607
• LogD (pH = 7.4): 0.84160066
• Log P: 0.9752001
• 摩尔折射率: 106.5167 cm^3
• 极化性: 35.874077 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4