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

• ChemBase编号: 508363
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C15H22N6O/c1-11-10-12(2)21(19-11)9-5-7-16-15(22)14-18-17-13-6-3-4-8-20(13)14/h10H,3-9H2,1-2H3,(H,16,22)
• InChIKey: YDQSMPPJVSZGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.81486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018161329
• LogD (pH = 7.4): -0.015071071
• Log P: -0.015030033
• 摩尔折射率: 97.114 cm^3
• 极化性: 31.081074 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.18
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5