1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 712635
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CN2N=C(CC2)C)CC1
• Canonical SMILES: CC1=NN(CC1)CC(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H21N5O3/c1-12-3-8-19(17-12)11-13(21)18-9-4-15(5-10-18,14(22)23)20-7-2-6-16-20/h2,6-7H,3-5,8-11H2,1H3,(H,22,23)
• InChIKey: WADQGXKGYUBGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.723892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.936707
• LogD (pH = 7.4): -4.3641496
• Log P: -1.5743098
• 摩尔折射率: 93.7346 cm^3
• 极化性: 31.734737 Å^3
• 极化表面积: 91.03 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: 6
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.46
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 4