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

• ChemBase编号: 636105
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H17ClN6O/c1-10-14(17)11(2)23(22-10)8-7-18-16(24)13-6-4-3-5-12(13)15-19-9-20-21-15/h3-6,9H,7-8H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: CHLXMMNMYGGFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.829725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.034429
• LogD (pH = 7.4): 2.0196393
• Log P: 2.0352006
• 摩尔折射率: 115.8441 cm^3
• 极化性: 34.904892 Å^3
• 极化表面积: 88.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.36
• 极化表面积: 88.49 Å^2