4-(1-methyl-1H-imidazol-2-yl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 617779
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCC(CC1)c1nccn1C)C)C
• InChI: InChI=1S/C20H27N7O/c1-13-18(14(2)25(4)22-13)16-12-17(26(5)23-16)20(28)27-9-6-15(7-10-27)19-21-8-11-24(19)3/h8,11-12,15H,6-7,9-10H2,1-5H3
• InChIKey: OKAAGHCSDIXWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1,1',3',5'-tetramethyl-5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21202323
• LogD (pH = 7.4): 0.87629324
• Log P: 0.9089396
• 摩尔折射率: 131.2079 cm^3
• 极化性: 41.43762 Å^3
• 极化表面积: 73.77 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: 0
• Log P: -0.7
• LOG S: -2.69
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 3