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

• ChemBase编号: 321899
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCC(CC1)(C(=O)O)n1ccnc1C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)24-15(4)17(14(3)21-24)12-22-9-6-19(7-10-22,18(25)26)23-11-8-20-16(23)5/h8,11,13H,6-7,9-10,12H2,1-5H3,(H,25,26)
• InChIKey: QBAGHFQHDHIZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.27899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3646472
• LogD (pH = 7.4): -1.3850831
• Log P: -1.3449535
• 摩尔折射率: 112.3503 cm^3
• 极化性: 38.48626 Å^3
• 极化表面积: 76.18 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: 1
• Log P: 1.35
• LOG S: -5.04
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5