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

• ChemBase编号: 738163
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCc2n(cnn2)CCC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N6O/c1-4-8-23-12-20-21-17(23)11-19-18(25)15-6-5-7-16(10-15)24-14(3)9-13(2)22-24/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,19,25)
• InChIKey: SMYDXLPGCCHAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2846041
• LogD (pH = 7.4): 1.2860184
• Log P: 1.2860365
• 摩尔折射率: 99.4159 cm^3
• 极化性: 36.575737 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: 1.63
• LOG S: -3.06
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6