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

• ChemBase编号: 740434
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2nnn[nH]2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H17N7O/c1-9-8-10(2)22(19-9)13-6-4-12(5-7-13)15(23)16-11(3)14-17-20-21-18-14/h4-8,11H,1-3H3,(H,16,23)(H,17,18,20,21)
• InChIKey: JFICPFXTNUVUPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0526657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15344658
• LogD (pH = 7.4): -0.51764005
• Log P: 0.7926509
• 摩尔折射率: 88.8301 cm^3
• 极化性: 32.123226 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.36
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4