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

• ChemBase编号: 817250
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N7O/c1-6-15-11-22-23-20(15)16-8-7-9-28(12-16)21(29)18-10-17(25-27(18)5)19-13(2)24-26(4)14(19)3/h10-11,16H,6-9,12H2,1-5H3,(H,22,23)
• InChIKey: CCRLRYJCVHITGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8267713
• LogD (pH = 7.4): 1.8279194
• Log P: 1.827934
• 摩尔折射率: 137.0904 cm^3
• 极化性: 43.27384 Å^3
• 极化表面积: 84.63 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: 1
• Log P: 0.81
• LOG S: -2.77
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4