3-{3,5-dimethyl-1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 412106
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(c2nnn[nH]2)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C15H16N6O2/c1-9-13(7-8-14(22)23)10(2)21(18-9)12-5-3-11(4-6-12)15-16-19-20-17-15/h3-6H,7-8H2,1-2H3,(H,22,23)(H,16,17,19,20)
• InChIKey: SQDKRBQJESCUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{3,5-dimethyl-1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrazol-4-yl}propanoic acid
• 别名: 3-{3,5-dimethyl-1-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0902176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4578042
• LogD (pH = 7.4): -2.7619987
• Log P: 1.4750462
• 摩尔折射率: 97.4317 cm^3
• 极化性: 32.311245 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.86
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5