1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 854937
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H23N5O2/c1-4-22-12(2)10-14(19-22)17(24)21-8-5-6-13(11-21)15(23)16-18-7-9-20(16)3/h7,9-10,13H,4-6,8,11H2,1-3H3
• InChIKey: LTYORGZGMCDPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689079
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0911313
• LogD (pH = 7.4): 1.1071175
• Log P: 1.107326
• 摩尔折射率: 102.7332 cm^3
• 极化性: 33.93831 Å^3
• 极化表面积: 73.02 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: 4
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.19
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4