N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 852762
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1n(cnn1)CCC)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H24N6O/c1-5-8-21-10-17-18-14(21)9-16-15(22)7-6-13-11(2)19-20(4)12(13)3/h10H,5-9H2,1-4H3,(H,16,22)
• InChIKey: VBDOTYILWTVXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.386319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05017324
• LogD (pH = 7.4): 0.052778363
• Log P: 0.052812073
• 摩尔折射率: 98.61 cm^3
• 极化性: 31.991371 Å^3
• 极化表面积: 77.63 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: 0.32
• LOG S: -3.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7