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

• ChemBase编号: 774162
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n3c(nn2)CCCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H22N6O/c1-13-11-14(2)25(23-13)16-8-6-15(7-9-16)19(26)20-12-18-22-21-17-5-3-4-10-24(17)18/h6-9,11H,3-5,10,12H2,1-2H3,(H,20,26)
• InChIKey: BNEIWUOSZAPBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-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: 15.248588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1996453
• LogD (pH = 7.4): 1.2013211
• Log P: 1.2013425
• 摩尔折射率: 102.0803 cm^3
• 极化性: 37.611996 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.19
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4