4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase编号: 475885
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCn2nncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C18H22N6O/c1-14-12-15(2)24(21-14)13-16-4-6-17(7-5-16)18(25)19-8-3-10-23-11-9-20-22-23/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,19,25)
• InChIKey: AUGDQXUANNLNPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4367157
• LogD (pH = 7.4): 1.4394566
• Log P: 1.4394916
• 摩尔折射率: 119.5051 cm^3
• 极化性: 35.90405 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: 1.26
• LOG S: -2.74
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7