1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 623218
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-6-25-19(12-17(23-25)14(4)5)20(26)24-9-7-15(8-10-24)18-11-16(13(2)3)21-22-18/h11-15H,6-10H2,1-5H3,(H,21,22)
• InChIKey: DFIPEXDYGCKCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1422498
• LogD (pH = 7.4): 3.1431017
• Log P: 3.1431127
• 摩尔折射率: 116.4726 cm^3
• 极化性: 39.348663 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5