1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 441535
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H21N5O2/c1-21-9-7-18-16(21)15(23)11-4-3-8-22(10-11)17(24)14-12-5-2-6-13(12)19-20-14/h7,9,11H,2-6,8,10H2,1H3,(H,19,20)
• InChIKey: XUIXDOONISFUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 13.93719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1828649
• LogD (pH = 7.4): 1.1988513
• Log P: 1.1990598
• 摩尔折射率: 90.5316 cm^3
• 极化性: 33.223915 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.42
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3