4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 856812
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2c(nc[nH]2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1[nH]cnc1C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-14(20-11-19-12)15(24)22-9-6-18(7-10-22,16(25)26)23-8-5-13(21-23)17(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3,(H,19,20)(H,25,26)
• InChIKey: SSXAEZYHPVJGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.742323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4903843
• LogD (pH = 7.4): -2.0377805
• Log P: -0.008261473
• 摩尔折射率: 107.1963 cm^3
• 极化性: 36.337463 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4