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

• ChemBase编号: 736501
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N5O3/c1-12-15(13(2)21-20-12)4-5-16(24)22-9-6-18(7-10-22,17(25)26)23-11-8-19-14(23)3/h8,11H,4-7,9-10H2,1-3H3,(H,20,21)(H,25,26)
• InChIKey: UMBDAUIGNDRCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8338687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.232082
• LogD (pH = 7.4): -1.5721134
• Log P: -1.2465291
• 摩尔折射率: 96.9484 cm^3
• 极化性: 36.46103 Å^3
• 极化表面积: 104.11 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: 0.82
• LOG S: -2.52
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5