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

• ChemBase编号: 505425
• 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)NCCn2nnc(c2)C)cc1
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N6O/c1-13-10-15(3)24(21-13)12-16-4-6-17(7-5-16)18(25)19-8-9-23-11-14(2)20-22-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,19,25)
• InChIKey: PSSPLVTVSPDKBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5081284
• LogD (pH = 7.4): 1.5108671
• Log P: 1.510902
• 摩尔折射率: 119.2312 cm^3
• 极化性: 35.82959 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.72
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6