N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 500065
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1nc(n[nH]1)c1cnccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H23N7O/c1-12-15(13(2)25(3)24-12)6-7-17(26)20-10-8-16-21-18(23-22-16)14-5-4-9-19-11-14/h4-5,9,11H,6-8,10H2,1-3H3,(H,20,26)(H,21,22,23)
• InChIKey: FPPQUZXVVFDAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0414057
• LogD (pH = 7.4): 0.95485044
• Log P: 1.0521151
• 摩尔折射率: 122.0848 cm^3
• 极化性: 37.742954 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.9853644

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.35
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7