3-(3-hydroxy-3-methylbutyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 531340
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)10-9-14-6-5-7-15(12-14)18(24)20-13-17-22-21-16-8-3-4-11-23(16)17/h5-7,12,25H,3-4,8-11,13H2,1-2H3,(H,20,24)
• InChIKey: BYIZHLKUESVHMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4472415
• LogD (pH = 7.4): 1.4476194
• Log P: 1.4476243
• 摩尔折射率: 99.2063 cm^3
• 极化性: 36.765778 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6