N-butyl-N-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 366650
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(Cc1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnc2n1CCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O2/c1-3-4-11-22(14-15-8-7-9-16(13-15)25-2)19(24)18-21-20-17-10-5-6-12-23(17)18/h7-9,13H,3-6,10-12,14H2,1-2H3
• InChIKey: MMNGYJNGQWJBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-butyl-N-[(3-methoxyphenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-butyl-N-(3-methoxybenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4788053
• LogD (pH = 7.4): 2.478874
• Log P: 2.4788747
• 摩尔折射率: 99.3611 cm^3
• 极化性: 36.91046 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7