1-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 747587
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CCC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H20N6O3/c26-18(15-5-3-14(4-6-15)16-7-8-20-21-16)24-9-1-2-13(10-24)11-25-12-17(19(27)28)22-23-25/h3-8,12-13H,1-2,9-11H2,(H,20,21)(H,27,28)
• InChIKey: VCVSGJBJHMVNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0668879
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42942393
• LogD (pH = 7.4): -1.4606619
• Log P: 1.6773906
• 摩尔折射率: 113.7662 cm^3
• 极化性: 39.127968 Å^3
• 极化表面积: 117.0 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: 1.0
• LOG S: -2.83
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5