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

• ChemBase编号: 544877
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H19N7O/c1-24-10-5-6-15(24)13-12-14(21-20-13)18(26)19-9-4-8-17-23-22-16-7-2-3-11-25(16)17/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,19,26)(H,20,21)
• InChIKey: NHOBIKRNLNVLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-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: 9.377648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67726195
• LogD (pH = 7.4): 0.6731102
• Log P: 0.6775497
• 摩尔折射率: 101.3838 cm^3
• 极化性: 37.58381 Å^3
• 极化表面积: 92.9 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: 1.65
• LOG S: -3.15
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 6