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

• ChemBase编号: 734100
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)CN2N=C(CC2)C)CC1
• Canonical SMILES: CC1=NN(CC1)CC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C15H21N5O3/c1-12-2-6-20(17-12)10-13(21)18-7-3-15(4-8-18,14(22)23)19-9-5-16-11-19/h5,9,11H,2-4,6-8,10H2,1H3,(H,22,23)
• InChIKey: DTCIFGKCTQVZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7234585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1744232
• LogD (pH = 7.4): -2.8879602
• Log P: -2.156747
• 摩尔折射率: 82.6827 cm^3
• 极化性: 31.740017 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: -2.0
• LOG S: -1.13
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 4