1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 862901
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2)C(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-11-9-18-23(10-11)17(16(25)26)4-6-22(7-5-17)15(24)12-2-3-13-14(8-12)20-21-19-13/h2-3,8-10H,4-7H2,1H3,(H,25,26)(H,19,20,21)
• InChIKey: NGPTWLQDWQRHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6292133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8232279
• LogD (pH = 7.4): -2.341672
• Log P: 0.93149966
• 摩尔折射率: 104.5199 cm^3
• 极化性: 35.651497 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3