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

• ChemBase编号: 579236
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c2cc(n[nH]2)C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(n(nc1)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H25N7O/c1-4-13-10-20-24-18(13)14-5-7-26(8-6-14)19(27)17-9-16(22-23-17)15-11-21-25(3)12(15)2/h9-11,14H,4-8H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: XBQLNAVJVKNGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5310384
• LogD (pH = 7.4): 1.5292419
• Log P: 1.5313311
• 摩尔折射率: 117.3817 cm^3
• 极化性: 39.74549 Å^3
• 极化表面积: 95.49 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: 2
• Log P: 0.49
• LOG S: -2.3
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 4