3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 769329
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C23H24N4O3/c28-23(24-14-22-26-25-21-8-4-5-11-27(21)22)13-18(16-6-2-1-3-7-16)17-9-10-19-20(12-17)30-15-29-19/h1-3,6-7,9-10,12,18H,4-5,8,11,13-15H2,(H,24,28)
• InChIKey: VJLZNTCZAFJZAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.174392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2530005
• LogD (pH = 7.4): 2.2533777
• Log P: 2.2533832
• 摩尔折射率: 113.0403 cm^3
• 极化性: 42.970734 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 2.48
• LOG S: -4.27
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6