1-methyl-3-(2-methylpropyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545941
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCCc1nnc2n1cccc2)C)C
• InChI: InChI=1S/C18H24N6O/c1-13(2)11-14-12-15(23(3)22-14)18(25)19-9-6-8-17-21-20-16-7-4-5-10-24(16)17/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,19,25)
• InChIKey: LUODALXZEFFNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.107774
• LogD (pH = 7.4): 1.1080787
• Log P: 1.1080827
• 摩尔折射率: 110.6706 cm^3
• 极化性: 36.23074 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 7