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

• ChemBase编号: 715442
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(n(nc1C)CCCNC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N6O/c1-12-20-13(2)23(22-12)11-3-9-18-17(24)15-6-4-14(5-7-15)16-8-10-19-21-16/h4-8,10H,3,9,11H2,1-2H3,(H,18,24)(H,19,21)
• InChIKey: BYMXZMDEKGTSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.382705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6243094
• LogD (pH = 7.4): 1.6253953
• Log P: 1.6254092
• 摩尔折射率: 104.5817 cm^3
• 极化性: 35.48217 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.71
• LOG S: -2.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6