1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 366399
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cn(nc2C)c2ccccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cn(nc1C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25N5O2/c1-16-12-22-26(13-16)21(20(27)28)8-10-24(11-9-21)14-18-15-25(23-17(18)2)19-6-4-3-5-7-19/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,27,28)
• InChIKey: OYGUDXLRBLNXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2885487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14247255
• LogD (pH = 7.4): -0.16414572
• Log P: -0.14162531
• 摩尔折射率: 119.1439 cm^3
• 极化性: 41.526894 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.36
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5