4-(2-methyl-1H-imidazol-1-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 855721
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(C(=O)N2CCC(n3c(ncc3)C)(C(=O)O)CC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1nccn1C1(CCN(CC1)C(=O)C1(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-14-19-8-12-23(14)18(16(25)26)5-10-21(11-6-18)15(24)17(3-4-17)13-22-9-2-7-20-22/h2,7-9,12H,3-6,10-11,13H2,1H3,(H,25,26)
• InChIKey: UFIAIRBRBTXSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6703255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1677655
• LogD (pH = 7.4): -1.5112419
• Log P: -1.1549313
• 摩尔折射率: 104.5719 cm^3
• 极化性: 35.900333 Å^3
• 极化表面积: 93.25 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: -0.16
• LOG S: -2.98
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5