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

• ChemBase编号: 313598
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1[nH]cnc1C)n1ccc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)14-4-7-22(20-14)17(16(23)24)5-8-21(9-6-17)10-15-13(3)18-11-19-15/h4,7,11-12H,5-6,8-10H2,1-3H3,(H,18,19)(H,23,24)
• InChIKey: MXSGBVQOPYCDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.476803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7043768
• LogD (pH = 7.4): -1.4339792
• Log P: -1.4079406
• 摩尔折射率: 102.3662 cm^3
• 极化性: 34.97166 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.32
• LOG S: -4.81
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5