2-{3,5-dimethyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 622886
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: n1(nc(c(c1C)NC(=O)c1ccc(Cn2nnnc2)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C16H17N7O3/c1-10-15(11(2)23(19-10)8-14(24)25)18-16(26)13-5-3-12(4-6-13)7-22-9-17-20-21-22/h3-6,9H,7-8H2,1-2H3,(H,18,26)(H,24,25)
• InChIKey: FZMTYONUWBWZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzamido]pyrazol-1-yl}acetic acid
• 别名: (3,5-dimethyl-4-{[4-(1H-tetrazol-1-ylmethyl)benzoyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5130546
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6946117
• LogD (pH = 7.4): -3.0001638
• Log P: 0.073270604
• 摩尔折射率: 118.4099 cm^3
• 极化性: 34.012833 Å^3
• 极化表面积: 127.82 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: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.62
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6