N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 852426
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1nnc2n1CCCC2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H24N4O/c1-16(2)15-23(13-8-11-17-9-4-3-5-10-17)20(25)19-22-21-18-12-6-7-14-24(18)19/h3-5,9-10,16H,6-7,12-15H2,1-2H3
• InChIKey: BTERKDVWMVTEBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0307255
• LogD (pH = 7.4): 3.0307932
• Log P: 3.0307941
• 摩尔折射率: 98.4004 cm^3
• 极化性: 36.96479 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6