4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 377364
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(C(=O)O)cncn1)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-11-6-18-20(8-11)9-12-2-4-19(5-3-12)14-13(15(21)22)7-16-10-17-14/h6-8,10,12H,2-5,9H2,1H3,(H,21,22)
• InChIKey: BVRGNALFNTUUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.584236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21464384
• LogD (pH = 7.4): -1.300641
• Log P: 0.5216155
• 摩尔折射率: 95.0042 cm^3
• 极化性: 30.462666 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.05
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4