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

• ChemBase编号: 329837
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)c1nnc2n1CCCC2)CCc1ccccc1)CC
• InChI: InChI=1S/C20H28N4O/c1-3-17(4-2)23(15-13-16-10-6-5-7-11-16)20(25)19-22-21-18-12-8-9-14-24(18)19/h5-7,10-11,17H,3-4,8-9,12-15H2,1-2H3
• InChIKey: UMFQRDREYOKDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pentan-3-yl)-N-(2-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(pentan-3-yl)-N-(2-phenylethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(1-ethylpropyl)-N-(2-phenylethyl)-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): 3.4196665
• LogD (pH = 7.4): 3.4197352
• Log P: 3.419736
• 摩尔折射率: 101.9947 cm^3
• 极化性: 38.07048 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7