N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 558475
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H27N7O/c1-13-9-14(2)24(21-13)8-4-7-19-17(25)16-12-23(22-20-16)11-15-5-3-6-18-10-15/h9,12,15,18H,3-8,10-11H2,1-2H3,(H,19,25)
• InChIKey: FETUAVLYFBMJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.12
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.9872763
• LogD (pH = 7.4): -2.5125463
• Log P: 0.09863596
• 摩尔折射率: 119.3961 cm^3
• 极化性: 36.348637 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.748276
• 质子受体: 5